#------------------------------------------------------------------------------
#$Date: 2020-04-05 12:45:14 +0200 (dom 05 de abr de 2020) $
#$Revision: 250273 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/34/7703485.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_7703485
loop_
_publ_author_name
'Baranov, Andrey Yu'
'Berezin, Alexey S.'
'Samsonenko, Denis G.'
'Mazur, Anton S.'
'Tolstoy, Peter M.'
'Plyusnin, Viktor F.'
'Kolesnikov, Ilya E.'
'Artem'ev, Alexander V.'
_publ_section_title
;
 New Cu(i) halide complexes showing TADF combined with room temperature
 phosphorescence: the balance tuned by halogens.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3155
_journal_page_last               3163
_journal_paper_doi               10.1039/d0dt00192a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H24 Br2 Cu2 N6 P2'
_chemical_formula_weight         817.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-21 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7440(17)
_cell_length_b                   11.9700(6)
_cell_length_c                   15.2500(11)
_cell_measurement_reflns_used    8442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.5
_cell_volume                     1550.5(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79475
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12373
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_min         2.446
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    5.481
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       stick
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0119(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0702P)²+1.3525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2764
_reflns_number_total             3426
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00192a2.cif
_cod_data_source_block           anb45
_cod_depositor_comments
'Adding full bibliography for 7703484--7703487.cif.'
_cod_original_cell_volume        1550.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703485
_shelx_shelxl_version_number     2018/3
_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_min   0.610
_shelx_estimated_absorpt_t_max   0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu1 Cu 0.55996(5) 0.64735(4) 0.49959(3) 0.02131(16) Uani 1 1 d . .
Br1 Br 0.63967(5) 0.84256(3) 0.49822(3) 0.02774(16) Uani 1 1 d . .
P1 P 0.39500(12) 0.46397(8) 0.60503(6) 0.0211(2) Uani 1 1 d . .
N1 N 0.3291(4) 0.6579(3) 0.5100(2) 0.0245(7) Uani 1 1 d . .
N2 N 0.6447(4) 0.6076(3) 0.6354(2) 0.0228(7) Uani 1 1 d . .
N3 N 0.2812(4) 0.4884(3) 0.7561(2) 0.0269(7) Uani 1 1 d . .
C11 C 0.2687(5) 0.5846(3) 0.5602(2) 0.0233(8) Uani 1 1 d . .
C12 C 0.1149(5) 0.5960(4) 0.5696(3) 0.0270(8) Uani 1 1 d . .
H12 H 0.073535 0.544134 0.605074 0.032 Uiso 1 1 calc R U
C13 C 0.0224(5) 0.6835(4) 0.5268(3) 0.0301(9) Uani 1 1 d . .
H13 H -0.083925 0.690488 0.530840 0.036 Uiso 1 1 calc R U
C14 C 0.0873(5) 0.7607(4) 0.4782(3) 0.0299(9) Uani 1 1 d . .
H14 H 0.027750 0.822752 0.449964 0.036 Uiso 1 1 calc R U
C15 C 0.2406(5) 0.7448(4) 0.4719(3) 0.0281(8) Uani 1 1 d . .
H15 H 0.285688 0.797763 0.439050 0.034 Uiso 1 1 calc R U
C21 C 0.5766(5) 0.5274(3) 0.6751(3) 0.0232(8) Uani 1 1 d . .
C22 C 0.6438(5) 0.4895(3) 0.7626(3) 0.0263(8) Uani 1 1 d . .
H22 H 0.594099 0.432653 0.789323 0.032 Uiso 1 1 calc R U
C23 C 0.7846(5) 0.5367(4) 0.8096(3) 0.0283(9) Uani 1 1 d . .
H23 H 0.835204 0.509779 0.867837 0.034 Uiso 1 1 calc R U
C24 C 0.8505(5) 0.6228(4) 0.7710(3) 0.0278(8) Uani 1 1 d . .
H24 H 0.943898 0.658651 0.803249 0.033 Uiso 1 1 calc R U
C25 C 0.7772(5) 0.6559(3) 0.6837(3) 0.0262(8) Uani 1 1 d . .
H25 H 0.822452 0.715228 0.657025 0.031 Uiso 1 1 calc R U
C31 C 0.2980(5) 0.4137(3) 0.6921(2) 0.0222(7) Uani 1 1 d . .
C32 C 0.2392(5) 0.3051(3) 0.6879(3) 0.0235(8) Uani 1 1 d . .
H32 H 0.256961 0.254051 0.643622 0.028 Uiso 1 1 calc R U
C33 C 0.1537(5) 0.2730(4) 0.7503(3) 0.0285(8) Uani 1 1 d . .
H33 H 0.111178 0.199825 0.749078 0.034 Uiso 1 1 calc R U
C34 C 0.1320(5) 0.3502(4) 0.8141(3) 0.0289(9) Uani 1 1 d . .
H34 H 0.071447 0.331576 0.856080 0.035 Uiso 1 1 calc R U
C35 C 0.2002(5) 0.4551(4) 0.8156(3) 0.0290(8) Uani 1 1 d . .
H35 H 0.188708 0.506059 0.861364 0.035 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 'Culculated using Olex2 (Dolomanov, 2009)'
H H 0.0000 0.0000 'Culculated using Olex2 (Dolomanov, 2009)'
N N 0.0086 0.0042 'Culculated using Olex2 (Dolomanov, 2009)'
Br Br -0.9002 3.0717 'Culculated using Olex2 (Dolomanov, 2009)'
P P 0.1251 0.1209 'Culculated using Olex2 (Dolomanov, 2009)'
Cu Cu 0.2878 1.5714 'Culculated using Olex2 (Dolomanov, 2009)'
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
P1 Cu1 Br1 118.45(3) 3_666 . yes
N1 Cu1 Br1 103.20(9) . . yes
N1 Cu1 P1 116.23(10) . 3_666 yes
N1 Cu1 N2 93.52(13) . . yes
N2 Cu1 Br1 101.11(9) . . yes
N2 Cu1 P1 120.22(10) . 3_666 yes
C11 P1 Cu1 113.68(12) . 3_666 ?
C11 P1 C21 104.41(17) . . ?
C21 P1 Cu1 113.11(13) . 3_666 ?
C31 P1 Cu1 121.44(13) . 3_666 ?
C31 P1 C11 100.70(18) . . ?
C31 P1 C21 101.35(17) . . ?
C11 N1 Cu1 121.6(3) . . ?
C15 N1 Cu1 119.2(3) . . ?
C15 N1 C11 119.0(4) . . ?
C21 N2 Cu1 121.3(2) . . ?
C21 N2 C25 118.3(3) . . ?
C25 N2 Cu1 120.2(3) . . ?
C35 N3 C31 117.2(4) . . ?
N1 C11 P1 115.9(3) . . ?
N1 C11 C12 120.7(4) . . ?
C12 C11 P1 123.1(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 H14 120.9 . . ?
N1 C15 C14 123.1(4) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N2 C21 P1 116.2(3) . . ?
N2 C21 C22 122.0(4) . . ?
C22 C21 P1 121.7(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.5(4) . . ?
C25 C24 H24 120.8 . . ?
N2 C25 C24 122.8(4) . . ?
N2 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
N3 C31 P1 116.8(3) . . ?
N3 C31 C32 123.1(4) . . ?
C32 C31 P1 120.1(3) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.5(4) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
N3 C35 C34 123.5(4) . . ?
N3 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
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
Cu1 Br1 2.4399(6) . yes
Cu1 P1 2.1851(11) 3_666 yes
Cu1 N1 2.066(4) . yes
Cu1 N2 2.082(3) . yes
P1 C11 1.848(4) . ?
P1 C21 1.853(4) . ?
P1 C31 1.838(4) . ?
N1 C11 1.352(5) . ?
N1 C15 1.343(5) . ?
N2 C21 1.347(5) . ?
N2 C25 1.347(5) . ?
N3 C31 1.357(5) . ?
N3 C35 1.337(5) . ?
C11 C12 1.392(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C21 C22 1.399(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(5) . ?
C25 H25 0.9500 . ?
C31 C32 1.394(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(6) . ?
C35 H35 0.9500 . ?
