#------------------------------------------------------------------------------
#$Date: 2021-02-17 12:12:50 +0200 (Wed, 17 Feb 2021) $
#$Revision: 262029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560447.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_1560447
loop_
_publ_author_name
'Wang, Rong-Yan'
'Zhang, Xiao'
'Yang, Qing-Feng'
'Huo, Qi-Sheng'
'Yu, Jie-Hui'
'Xu, Jia-Ning'
'Xu, Ji-Qing'
_publ_section_title
;
 New copper(I) iodides with bisimidazole molecules: Synthesis, structural
 characterization and photoluminescence property
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              176
_journal_page_last               185
_journal_paper_doi               10.1016/j.jssc.2017.04.022
_journal_volume                  251
_journal_year                    2017
_chemical_formula_sum            'C18 H14 Cu I N4'
_chemical_formula_weight         476.77
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.735(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0197(8)
_cell_length_b                   7.6791(6)
_cell_length_c                   22.4578(18)
_cell_measurement_reflns_used    5967
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.1099
_cell_measurement_theta_min      3.1127
_cell_volume                     1691.8(2)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11718
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.638
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+1.0811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                2574
_reflns_number_total             3007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-251-176.CIF
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1560447
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64717(7) 0.99644(10) 0.22325(3) 0.0385(2) Uani 1 1 d . . .
I1 I 0.60949(3) 0.64376(5) 0.210134(15) 0.03524(16) Uani 1 1 d . . .
N1 N 0.5173(4) 1.0707(6) 0.27494(19) 0.0337(10) Uani 1 1 d . . .
N2 N 0.1676(4) 2.4281(6) 0.64034(18) 0.0314(10) Uani 1 1 d . . .
N3 N 0.4052(4) 1.2432(6) 0.32615(18) 0.0308(10) Uani 1 1 d . . .
N4 N 0.1915(4) 2.2601(6) 0.56369(18) 0.0289(9) Uani 1 1 d . . .
C1 C 0.4117(6) 0.9783(9) 0.2910(2) 0.0408(14) Uani 1 1 d . . .
H1A H 0.3916 0.8620 0.2816 0.049 Uiso 1 1 calc R . .
C2 C 0.3424(6) 1.0826(8) 0.3223(3) 0.0443(14) Uani 1 1 d . . .
H2B H 0.2669 1.0521 0.3383 0.053 Uiso 1 1 calc R . .
C3 C 0.5090(6) 1.2278(8) 0.2969(2) 0.0352(12) Uani 1 1 d . . .
H3A H 0.5682 1.3181 0.2926 0.042 Uiso 1 1 calc R . .
C4 C 0.2048(5) 1.5734(8) 0.3906(2) 0.0351(12) Uani 1 1 d . . .
H4A H 0.1139 1.6001 0.3898 0.042 Uiso 1 1 calc R . .
C5 C 0.3067(5) 1.6776(6) 0.4244(2) 0.0292(11) Uani 1 1 d . . .
C6 C 0.4417(5) 1.6351(7) 0.4233(3) 0.0384(13) Uani 1 1 d . . .
H6A H 0.5115 1.7027 0.4455 0.046 Uiso 1 1 calc R . .
C7 C 0.4744(5) 1.4955(8) 0.3903(3) 0.0400(13) Uani 1 1 d . . .
H7A H 0.5650 1.4705 0.3898 0.048 Uiso 1 1 calc R . .
C8 C 0.3713(5) 1.3934(7) 0.3579(2) 0.0302(11) Uani 1 1 d . . .
C9 C 0.2363(5) 1.4305(8) 0.3581(2) 0.0370(13) Uani 1 1 d . . .
H9A H 0.1672 1.3604 0.3366 0.044 Uiso 1 1 calc R . .
C10 C 0.1603(6) 2.4236(8) 0.5402(2) 0.0361(12) Uani 1 1 d . . .
H10A H 0.1508 2.4574 0.4998 0.043 Uiso 1 1 calc R . .
C11 C 0.1460(5) 2.5259(7) 0.5878(2) 0.0345(12) Uani 1 1 d . . .
H11A H 0.1249 2.6439 0.5853 0.041 Uiso 1 1 calc R . .
C12 C 0.1952(6) 2.2705(7) 0.6239(2) 0.0339(12) Uani 1 1 d . . .
H12A H 0.2149 2.1771 0.6505 0.041 Uiso 1 1 calc R . .
C13 C 0.3528(6) 1.8598(7) 0.5187(3) 0.0387(13) Uani 1 1 d . . .
H13A H 0.4260 1.7874 0.5342 0.046 Uiso 1 1 calc R . .
C14 C 0.2735(5) 1.8266(6) 0.4610(2) 0.0295(11) Uani 1 1 d . . .
C15 C 0.1641(5) 1.9363(8) 0.4393(2) 0.0337(12) Uani 1 1 d . . .
H15A H 0.1088 1.9147 0.4014 0.040 Uiso 1 1 calc R . .
C16 C 0.1360(5) 2.0778(8) 0.4733(2) 0.0348(12) Uani 1 1 d . . .
H16A H 0.0629 2.1507 0.4581 0.042 Uiso 1 1 calc R . .
C17 C 0.2173(5) 2.1097(6) 0.5298(2) 0.0275(11) Uani 1 1 d . . .
C18 C 0.3237(6) 1.9994(7) 0.5530(2) 0.0373(13) Uani 1 1 d . . .
H18A H 0.3760 2.0186 0.5917 0.045 Uiso 1 1 calc R . .
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
N1 Cu1 N2 131.40(19) . 4_695
N1 Cu1 I1 104.64(14) . .
N2 Cu1 I1 102.95(13) 4_695 .
N1 Cu1 I1 99.93(13) . 2_655
N2 Cu1 I1 97.83(12) 4_695 2_655
I1 Cu1 I1 122.52(3) . 2_655
Cu1 I1 Cu1 104.686(19) . 2_645
C3 N1 C1 105.3(4) . .
C3 N1 Cu1 125.4(4) . .
C1 N1 Cu1 129.0(4) . .
C12 N2 C11 105.5(4) . .
C12 N2 Cu1 126.7(4) . 4_596
C11 N2 Cu1 127.7(4) . 4_596
C3 N3 C2 106.2(4) . .
C3 N3 C8 126.9(4) . .
C2 N3 C8 126.8(4) . .
C12 N4 C10 106.8(4) . .
C12 N4 C17 127.5(4) . .
C10 N4 C17 125.7(4) . .
C2 C1 N1 109.5(5) . .
C1 C2 N3 106.6(5) . .
N1 C3 N3 112.3(5) . .
C9 C4 C5 121.3(5) . .
C4 C5 C6 117.4(5) . .
C4 C5 C14 121.4(5) . .
C6 C5 C14 121.1(5) . .
C7 C6 C5 121.9(5) . .
C8 C7 C6 119.3(5) . .
C7 C8 C9 120.6(5) . .
C7 C8 N3 119.4(5) . .
C9 C8 N3 119.9(5) . .
C8 C9 C4 119.4(5) . .
C11 C10 N4 106.1(4) . .
C10 C11 N2 109.6(5) . .
N2 C12 N4 111.9(5) . .
C18 C13 C14 120.8(5) . .
C15 C14 C13 118.3(5) . .
C15 C14 C5 121.5(5) . .
C13 C14 C5 120.3(5) . .
C16 C15 C14 121.0(5) . .
C17 C16 C15 119.7(5) . .
C18 C17 C16 120.2(5) . .
C18 C17 N4 120.2(4) . .
C16 C17 N4 119.5(5) . .
C17 C18 C13 120.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.995(4) .
Cu1 N2 2.000(4) 4_695
Cu1 I1 2.7420(9) .
Cu1 I1 2.8248(8) 2_655
I1 Cu1 2.8248(8) 2_645
N1 C3 1.312(7) .
N1 C1 1.381(7) .
N2 C12 1.311(7) .
N2 C11 1.378(6) .
N2 Cu1 2.000(4) 4_596
N3 C3 1.344(6) .
N3 C2 1.380(7) .
N3 C8 1.433(7) .
N4 C12 1.347(6) .
N4 C10 1.373(7) .
N4 C17 1.435(6) .
C1 C2 1.349(8) .
C4 C9 1.390(8) .
C4 C5 1.394(7) .
C5 C6 1.396(7) .
C5 C14 1.485(7) .
C6 C7 1.381(8) .
C7 C8 1.380(8) .
C8 C9 1.383(7) .
C10 C11 1.358(7) .
C13 C18 1.385(8) .
C13 C14 1.399(8) .
C14 C15 1.390(7) .
C15 C16 1.389(7) .
C16 C17 1.384(7) .
C17 C18 1.379(7) .
