Synthesis, Crystal Structure, UV-Vis Adsorption Properties, Photoelectric Behavior, and DFT Computational Study of All-Inorganic and Lead-Free Copper Halide Salt K<sub>2</sub>Cu<sub>2</sub>Cl<sub>6</sub>.
Zhou, Huawei; Liu, Xuejing; He, Guohang; Fan, Lin; Shi, Shaozhen; Wei, Jiazhen; Xu, Wenli; Yuan, Cang; Chai, Ning; Chen, Baoli; Zhang, Yingtian; Zhang, Xianxi; Zhao, Jinsheng; Wei, Xinting; Yin, Jie; Tian, Dongxu; ACS omega 3 (2018) 14021–14026; doi:10.1021/acsomega.8b01337

data_4515898
_publ_section_title
;
 Synthesis, Crystal Structure, UV-Vis Adsorption Properties, Photoelectric
 Behavior, and DFT Computational Study of All-Inorganic and Lead-Free
 Copper Halide Salt K<sub>2</sub>Cu<sub>2</sub>Cl<sub>6</sub>.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              14021
_journal_page_last               14026
_journal_paper_doi               10.1021/acsomega.8b01337
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C0 H0 Cl3 Cu K'
_chemical_formula_weight         208.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.1230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0340(3)
_cell_length_b                   13.7987(13)
_cell_length_c                   8.7445(7)
_cell_measurement_reflns_used    1719
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.169
_cell_measurement_theta_min      2.272
_cell_volume                     483.00(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2298
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.773
_exptl_absorpt_coefficient_mu    6.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.874
_exptl_crystal_description       bolck
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.610
_exptl_transmission_factor_min   0.150
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       0.046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0429
_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/[\s^2^(Fo^2^)+(0.0953P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                727
_reflns_number_total             846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01337_si_002.cif
_cod_data_source_block           170110g
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515898
_shelx_estimated_absorpt_t_min   0.161
_shelx_estimated_absorpt_t_max   0.520
_shelxl_version_number           2014-3
_shelx_res_checksum              66577
_shelx_hkl_checksum              8414