#------------------------------------------------------------------------------
#$Date: 2021-01-04 19:06:40 +0100 (lun 04 de ene de 2021) $
#$Revision: 260465 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/77/7127745.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_7127745
loop_
_publ_author_name
'Wu, Ting'
'Jiang, Shenlong'
'Samanta, Pabitra Narayan'
'Xie, Yangbin'
'Li, Jipeng'
'Wang, Xiaoling'
'Devashis, Majumdar'
'Gu, Xiangwei'
'Wang, Yusong'
'Huang, Wei'
'Zhang, Qun'
'Leszczynski, Jerzy'
'Wu, Dayu'
_publ_section_title
;
 Negative thermal quenching of photoluminescence in a copper-organic
 framework emitter.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12057
_journal_page_last               12060
_journal_paper_doi               10.1039/d0cc04788k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C5 H6 Cu2 I2 N2'
_chemical_formula_weight         475.00
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-05-09 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.458(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5218(4)
_cell_length_b                   4.2497(2)
_cell_length_c                   19.6222(8)
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      30.1790
_cell_measurement_theta_min      2.0640
_cell_volume                     960.75(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  HyPix
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6063
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.043
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    10.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.284
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.645
_refine_diff_density_min         -2.453
_refine_diff_density_rms         0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0590
_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)+(0.0967P)²+1.2207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1426
_reflns_number_total             1673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04788k4.cif
_cod_data_source_block           220k
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127745
_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.
;
_shelxl_version_number           2014/6
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.67545(13) 0.1358(2) 0.20900(7) 0.0457(4) Uani 1 1 d . . . . .
Cu2 Cu 0.54376(10) -0.3514(2) 0.13826(7) 0.0388(4) Uani 1 1 d . . . . .
I1 I 0.63782(5) 0.13821(10) 0.07890(3) 0.0282(3) Uani 1 1 d . . . . .
I2 I 0.59094(5) -0.36448(11) 0.27551(3) 0.0260(3) Uani 1 1 d . . . . .
C3 C 0.1795(7) -0.3761(16) 0.1464(4) 0.0273(19) Uani 1 1 d . . . . .
H3A H 0.1069 -0.3259 0.1637 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2844(7) -0.2729(19) 0.1697(4) 0.0315(18) Uani 1 1 d . . . . .
H2A H 0.2953 -0.1338 0.2058 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3178(7) -0.5785(17) 0.0847(4) 0.0266(17) Uani 1 1 d . . . . .
H1A H 0.3545 -0.6925 0.0507 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1170(6) -0.7387(18) 0.0507(4) 0.0277(17) Uani 1 1 d . . . . .
H4A H 0.0594 -0.8346 0.0799 0.033 Uiso 1 1 calc R U . . .
H4B H 0.1563 -0.9057 0.0263 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0571(7) -0.5237(18) 0.0001(4) 0.0283(17) Uani 1 1 d . . . . .
H5A H 0.1018 -0.4201 -0.0321 0.034 Uiso 1 1 calc R U . . .
N1 N 0.3730(6) -0.4067(14) 0.1315(4) 0.0266(15) Uani 1 1 d . . . . .
N2 N 0.2020(5) -0.5661(14) 0.0930(3) 0.0236(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
I1 Cu1 I2 114.77(5) . 1_565 ?
I1 Cu1 I2 115.14(5) . . ?
I2 Cu1 I2 104.86(4) 1_565 . ?
I1 Cu1 I2 105.65(5) . 2_655 ?
I2 Cu1 I2 108.10(5) 1_565 2_655 ?
I2 Cu1 I2 108.04(5) . 2_655 ?
I1 Cu1 Cu2 56.61(4) . . ?
I2 Cu1 Cu2 127.27(6) 1_565 . ?
I2 Cu1 Cu2 58.57(3) . . ?
I2 Cu1 Cu2 124.55(5) 2_655 . ?
I1 Cu1 Cu2 57.22(4) . 1_565 ?
I2 Cu1 Cu2 57.56(3) 1_565 1_565 ?
I2 Cu1 Cu2 128.22(6) . 1_565 ?
I2 Cu1 Cu2 123.57(5) 2_655 1_565 ?
Cu2 Cu1 Cu2 92.08(7) . 1_565 ?
N1 Cu2 I1 118.5(2) . . ?
N1 Cu2 I1 106.14(19) . 1_545 ?
I1 Cu2 I1 106.12(4) . 1_545 ?
N1 Cu2 I2 104.6(2) . . ?
I1 Cu2 I2 111.87(4) . . ?
I1 Cu2 I2 109.32(4) 1_545 . ?
N1 Cu2 Cu1 128.92(19) . . ?
I1 Cu2 Cu1 55.40(3) . . ?
I1 Cu2 Cu1 124.66(6) 1_545 . ?
I2 Cu2 Cu1 56.51(4) . . ?
N1 Cu2 Cu1 116.34(19) . 1_545 ?
I1 Cu2 Cu1 125.04(6) . 1_545 ?
I1 Cu2 Cu1 53.81(3) 1_545 1_545 ?
I2 Cu2 Cu1 55.52(4) . 1_545 ?
Cu1 Cu2 Cu1 92.08(7) . 1_545 ?
Cu1 I1 Cu2 67.99(4) . . ?
Cu1 I1 Cu2 68.97(4) . 1_565 ?
Cu2 I1 Cu2 106.12(4) . 1_565 ?
Cu1 I2 Cu1 104.86(4) 1_545 . ?
Cu1 I2 Cu1 71.95(4) 1_545 2_645 ?
Cu1 I2 Cu1 71.92(4) . 2_645 ?
Cu1 I2 Cu2 66.92(4) 1_545 . ?
Cu1 I2 Cu2 64.92(4) . . ?
Cu1 I2 Cu2 107.41(4) 2_645 . ?
N2 C3 C2 106.1(6) . . ?
N2 C3 H3A 126.9 . . ?
C2 C3 H3A 126.9 . . ?
C3 C2 N1 109.9(7) . . ?
C3 C2 H2A 125.1 . . ?
N1 C2 H2A 125.1 . . ?
N1 C1 N2 111.4(6) . . ?
N1 C1 H1A 124.3 . . ?
N2 C1 H1A 124.3 . . ?
N2 C4 C5 111.5(6) . . ?
N2 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C5 C4 122.7(9) 3_545 . ?
C5 C5 H5A 118.6 3_545 . ?
C4 C5 H5A 118.6 . . ?
C1 N1 C2 104.3(7) . . ?
C1 N1 Cu2 125.4(5) . . ?
C2 N1 Cu2 130.3(6) . . ?
C1 N2 C3 108.3(7) . . ?
C1 N2 C4 124.6(6) . . ?
C3 N2 C4 127.1(6) . . ?
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 I1 2.5859(15) . ?
Cu1 I2 2.6798(11) 1_565 ?
Cu1 I2 2.6818(11) . ?
Cu1 I2 2.7063(17) 2_655 ?
Cu1 Cu2 2.9125(19) . ?
Cu1 Cu2 2.9906(19) 1_565 ?
Cu2 N1 1.984(7) . ?
Cu2 I1 2.6231(11) . ?
Cu2 I1 2.6936(11) 1_545 ?
Cu2 I2 2.7437(14) . ?
Cu2 Cu1 2.9906(19) 1_545 ?
I1 Cu2 2.6936(11) 1_565 ?
I2 Cu1 2.6798(11) 1_545 ?
I2 Cu1 2.7063(17) 2_645 ?
C3 N2 1.350(10) . ?
C3 C2 1.362(12) . ?
C3 H3A 0.9300 . ?
C2 N1 1.393(10) . ?
C2 H2A 0.9300 . ?
C1 N1 1.331(11) . ?
C1 N2 1.345(9) . ?
C1 H1A 0.9300 . ?
C4 N2 1.474(10) . ?
C4 C5 1.512(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C5 1.330(16) 3_545 ?
C5 H5A 0.9300 . ?
