Synthesis, characterization, luminescence properties of copper(I) bromide based coordination compounds
Xu, Chanchan; Li, Yuzhe; Lv, Le; Lin, Fang; Lin, Feng; Zhang, Zhijuan; Luo, Chaoyun; Luo, Dawei; Liu, Wei; Inorganica Chimica Acta 512 (2020) 119893–; doi:10.1016/j.ica.2020.119893

data_1564102
_publ_section_title
;
 Synthesis, characterization, luminescence properties of copper(I) bromide
 based coordination compounds
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119893
_journal_paper_doi               10.1016/j.ica.2020.119893
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C8 H6 Br4 Cu2 N4'
_chemical_formula_sum            'C8 H6 Br4 Cu2 N4'
_chemical_formula_weight         604.87
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.1765(16)
_cell_length_b                   8.3154(8)
_cell_length_c                   21.382(2)
_cell_measurement_reflns_used    32646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      1.90
_cell_volume                     2876.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32646
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    14.056
_exptl_absorpt_correction_T_max  0.1480
_exptl_absorpt_correction_T_min  0.0433
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.475
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0342P)^2^+8.9812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3348
_reflns_number_total             4386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-512-119893.cif
_cod_data_source_block           CuBr2(5-Br-pm)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1564102