New copper(I) iodides with bisimidazole molecules: Synthesis, structural characterization and photoluminescence property
Wang, Rong-Yan; Zhang, Xiao; Yang, Qing-Feng; Huo, Qi-Sheng; Yu, Jie-Hui; Xu, Jia-Ning; Xu, Ji-Qing; Journal of Solid State Chemistry 251 (2017) 176–185; doi:10.1016/j.jssc.2017.04.022

data_1560446
_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            'C32 H36 Cu4 I4 N8 O0'
_chemical_formula_weight         1294.45
_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                 102.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.827(2)
_cell_length_b                   15.592(3)
_cell_length_c                   12.954(3)
_cell_measurement_reflns_used    16588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      3.07
_cell_volume                     1937.1(7)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18434
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.388
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0296
_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/[\s^2^(Fo^2^)+(0.0189P)^2^+2.3670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                3855
_reflns_number_total             4439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-251-176.CIF
_cod_data_source_block           1
_cod_original_cell_volume        1937.0(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1560446