#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:10:15 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 292873 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/17/1571701.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571701
loop_
_publ_author_name
'Zhou, Lei'
'Li, Kailei'
'Chang, Yuanyuan'
'Yao, Yuan'
'Peng, Yuqi'
'Li, Ming'
'He, Rongxing'
_publ_section_title
;
 High-efficiency color-tunable ultralong room-temperature phosphorescence
 from organic--inorganic metal halides via synergistic
 inter/intramolecular interactions
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              10046
_journal_page_last               10055
_journal_paper_doi               10.1039/D4SC01630K
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Br, C8 H10 N O'
_chemical_formula_sum            'C8 H10 Br N O'
_chemical_formula_weight         216.08
_chemical_name_common            Abr
_chemical_name_systematic        ABr
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-27 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.4850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9287(2)
_cell_length_b                   16.2486(6)
_cell_length_c                   10.9152(4)
_cell_measurement_reflns_used    6664
_cell_measurement_temperature    198.00
_cell_measurement_theta_max      79.34
_cell_measurement_theta_min      4.96
_cell_volume                     853.47(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      198.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8238
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.722
_diffrn_reflns_theta_min         4.963
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.094
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1358 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.6246.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+0.3791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1689
_reflns_number_total             1763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01630k2.cif
_cod_data_source_block           cu_230226lu_lgpz229855_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571699--1571704.cif.
;
_cod_database_code               1571701
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.581
_shelx_estimated_absorpt_t_min   0.505
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C6(H6), C4(H4)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F)
;
_shelx_res_file
;
TITL cu_230226lu_lgpz229855_0m_a.res in P2(1)/c
    cu_230226lu_lgpz229855_0m.res
    created by SHELXL-2019/3 at 20:21:53 on 28-Feb-2023
REM Old TITL cu_230226LU_LGPZ229855_0m in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.066, Rweak 0.003, Alpha 0.020
REM <I/s> 1.496 for 74 systematic absences, Orientation as input
REM Formula found by SHELXT: C8 N O Br
CELL 1.54178 4.9287 16.2486 10.9152 90 102.485 90
ZERR 4 0.0002 0.0006 0.0004 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Br N O
UNIT 32 40 4 4 4

L.S. 10 0 0
PLAN  2
SIZE 0.1 0.12 0.13
TEMP -75.15
CONF
BOND
list 4
fmap 2 53
MORE -1
BOND $H
ACTA
SIZE 0.1 0.12 0.13
OMIT 3 1 0
REM <olex2.extras>
REM <HklSrc "%.\\cu_230226LU_LGPZ229855_0m.hkl">
REM </olex2.extras>

WGHT    0.041900    0.379100
FVAR       0.64987
BR1   3    0.098301    0.473027    0.321646    11.00000    0.02830    0.02005 =
         0.02838   -0.00117    0.00960    0.00093
O1    5    0.133347    0.763558    0.587191    11.00000    0.03072    0.03218 =
         0.03090   -0.00132    0.01417    0.00506
N1    4    0.342302    0.622985    0.521279    11.00000    0.02356    0.01982 =
         0.02636    0.00171    0.01121   -0.00129
AFIX 137
H1A   2    0.234784    0.585009    0.471951    11.00000   -1.20000
H1B   2    0.235161    0.653104    0.562870    11.00000   -1.20000
H1C   2    0.477936    0.596897    0.577726    11.00000   -1.20000
AFIX   0
C5    1    0.726862    0.772656    0.291639    11.00000    0.02310    0.03048 =
         0.02653    0.00735    0.00817   -0.00290
AFIX  43
H5    2    0.815417    0.805369    0.239625    11.00000   -1.20000
AFIX   0
C8    1    0.469901    0.677792    0.442632    11.00000    0.01788    0.01966 =
         0.02170    0.00222    0.00548   -0.00231
C3    1    0.432995    0.762729    0.443661    11.00000    0.02055    0.02109 =
         0.02213    0.00026    0.00405    0.00026
C7    1    0.629868    0.640168    0.369205    11.00000    0.02149    0.02048 =
         0.02810    0.00000    0.00809    0.00085
AFIX  43
H7    2    0.650627    0.582029    0.370289    11.00000   -1.20000
AFIX   0
C6    1    0.760170    0.688481    0.293660    11.00000    0.02235    0.02894 =
         0.02510    0.00105    0.00971    0.00156
AFIX  43
H6    2    0.872179    0.663364    0.243451    11.00000   -1.20000
AFIX   0
C4    1    0.564824    0.810003    0.365067    11.00000    0.02672    0.01989 =
         0.02821    0.00397    0.00643   -0.00098
AFIX  43
H4    2    0.542417    0.868091    0.362370    11.00000   -1.20000
AFIX   0
C2    1    0.262767    0.804223    0.524285    11.00000    0.02537    0.02488 =
         0.02321   -0.00127    0.00340    0.00469
C1    1    0.253301    0.896416    0.527154    11.00000    0.05647    0.02669 =
         0.03803   -0.00280    0.01670    0.01007
AFIX 137
H1D   2    0.167231    0.917160    0.443469    11.00000   -1.50000
H1E   2    0.442677    0.918115    0.552501    11.00000   -1.50000
H1F   2    0.143807    0.914234    0.587369    11.00000   -1.50000
AFIX   0
HKLF 4




REM  cu_230226lu_lgpz229855_0m_a.res in P2(1)/c
REM wR2 = 0.0719, GooF = S = 1.083, Restrained GooF = 1.083 for all data
REM R1 = 0.0262 for 1689 Fo > 4sig(Fo) and 0.0275 for all 1763 data
REM 102 parameters refined using 0 restraints

END

WGHT      0.0419      0.3792

REM Highest difference peak  0.447,  deepest hole -0.894,  1-sigma level  0.088
Q1    1   0.2474  0.4767  0.2994  11.00000  0.05    0.45
Q2    1   0.3282  0.4805  0.3865  11.00000  0.05    0.32
;
_shelx_res_checksum              1735
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.09830(4) 0.47303(2) 0.32165(2) 0.02505(11) Uani 1 1 d . . . . .
O1 O 0.1333(3) 0.76356(9) 0.58719(13) 0.0301(3) Uani 1 1 d . . . . .
N1 N 0.3423(3) 0.62298(10) 0.52128(14) 0.0224(3) Uani 1 1 d . . . . .
H1A H 0.234784 0.585009 0.471951 0.027 Uiso 1 1 calc R U . . .
H1B H 0.235161 0.653104 0.562870 0.027 Uiso 1 1 calc R U . . .
H1C H 0.477936 0.596897 0.577726 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7269(4) 0.77266(13) 0.29164(18) 0.0263(4) Uani 1 1 d . . . . .
H5 H 0.815417 0.805369 0.239625 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4699(3) 0.67779(11) 0.44263(16) 0.0196(3) Uani 1 1 d . . . . .
C3 C 0.4330(3) 0.76273(12) 0.44366(16) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.6299(4) 0.64017(12) 0.36921(17) 0.0229(4) Uani 1 1 d . . . . .
H7 H 0.650627 0.582029 0.370289 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7602(4) 0.68848(12) 0.29366(17) 0.0248(4) Uani 1 1 d . . . . .
H6 H 0.872179 0.663364 0.243451 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5648(4) 0.81000(12) 0.36507(18) 0.0249(4) Uani 1 1 d . . . . .
H4 H 0.542417 0.868091 0.362370 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2628(4) 0.80422(12) 0.52428(17) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.2533(5) 0.89642(14) 0.5272(2) 0.0394(5) Uani 1 1 d . . . . .
H1D H 0.167231 0.917160 0.443469 0.059 Uiso 1 1 calc R U . . .
H1E H 0.442677 0.918115 0.552501 0.059 Uiso 1 1 calc R U . . .
H1F H 0.143807 0.914234 0.587369 0.059 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.02830(15) 0.02005(16) 0.02838(15) -0.00117(6) 0.00960(10) 0.00093(6)
O1 0.0307(7) 0.0322(8) 0.0309(7) -0.0013(6) 0.0142(6) 0.0051(6)
N1 0.0236(7) 0.0198(7) 0.0264(7) 0.0017(6) 0.0112(6) -0.0013(6)
C5 0.0231(8) 0.0305(10) 0.0265(9) 0.0074(7) 0.0082(7) -0.0029(7)
C8 0.0179(7) 0.0197(9) 0.0217(8) 0.0022(7) 0.0055(6) -0.0023(6)
C3 0.0205(8) 0.0211(9) 0.0221(8) 0.0003(7) 0.0041(6) 0.0003(6)
C7 0.0215(8) 0.0205(9) 0.0281(9) 0.0000(7) 0.0081(7) 0.0008(7)
C6 0.0223(8) 0.0289(10) 0.0251(8) 0.0010(7) 0.0097(7) 0.0016(7)
C4 0.0267(8) 0.0199(9) 0.0282(9) 0.0040(7) 0.0064(7) -0.0010(7)
C2 0.0254(8) 0.0249(10) 0.0232(8) -0.0013(7) 0.0034(7) 0.0047(7)
C1 0.0565(14) 0.0267(11) 0.0380(11) -0.0028(9) 0.0167(10) 0.0101(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C8 N1 H1A 109.5 . . ?
C8 N1 H1B 109.5 . . ?
C8 N1 H1C 109.5 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.44(17) . . ?
C4 C5 H5 119.8 . . ?
C3 C8 N1 121.52(16) . . ?
C7 C8 N1 116.14(16) . . ?
C7 C8 C3 122.34(16) . . ?
C8 C3 C4 117.18(17) . . ?
C8 C3 C2 122.72(16) . . ?
C4 C3 C2 120.10(17) . . ?
C8 C7 H7 120.4 . . ?
C8 C7 C6 119.21(17) . . ?
C6 C7 H7 120.4 . . ?
C5 C6 C7 120.06(17) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C4 C3 120.77(18) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
O1 C2 C3 120.70(17) . . ?
O1 C2 C1 120.28(18) . . ?
C1 C2 C3 119.01(18) . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.227(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C8 1.469(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(3) . ?
C5 C4 1.388(3) . ?
C8 C3 1.392(3) . ?
C8 C7 1.382(2) . ?
C3 C4 1.410(3) . ?
C3 C2 1.501(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.392(3) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C2 C1 1.499(3) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C8 C3 C4 179.81(15) . . . . ?
N1 C8 C3 C2 0.1(3) . . . . ?
N1 C8 C7 C6 -179.11(15) . . . . ?
C8 C3 C4 C5 -0.8(3) . . . . ?
C8 C3 C2 O1 -4.8(3) . . . . ?
C8 C3 C2 C1 175.10(18) . . . . ?
C8 C7 C6 C5 -0.6(3) . . . . ?
C3 C8 C7 C6 0.2(3) . . . . ?
C7 C8 C3 C4 0.5(3) . . . . ?
C7 C8 C3 C2 -179.19(16) . . . . ?
C6 C5 C4 C3 0.4(3) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C4 C3 C2 O1 175.52(17) . . . . ?
C4 C3 C2 C1 -4.6(3) . . . . ?
C2 C3 C4 C5 178.86(16) . . . . ?
