Halogen substitution effects on optical and electrical properties in 3D molecular perovskites.
Zhao, Meng-Meng; Zhou, Lin; Shi, Ping-Ping; Zheng, Xuan; Chen, Xiao-Gang; Gao, Ji-Xing; Geng, Fu-Juan; Ye, Qiong; Fu, Da-Wei; Chemical communications (Cambridge, England) 54 (2018) 13275–13278; doi:10.1039/c8cc07052k

data_7125348
_publ_section_title
;
 Halogen substitution effects on optical and electrical properties in 3D
 molecular perovskites.
;
_journal_issue                   94
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13275
_journal_page_last               13278
_journal_paper_doi               10.1039/c8cc07052k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C6 Cd N9, C8 H19 Cl P'
_chemical_formula_sum            'C14 H19 Cd Cl N9 P'
_chemical_formula_weight         492.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-17 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7129(4)
_cell_length_b                   12.1860(5)
_cell_length_c                   16.3333(5)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.633
_cell_measurement_theta_min      2.494
_cell_volume                     2132.27(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14198
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.633
_diffrn_reflns_theta_min         2.494
_exptl_absorpt_coefficient_mu    1.241
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         3.019
_refine_diff_density_min         -4.653
_refine_diff_density_rms         0.251
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.379
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.1210
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3370
_refine_ls_wR_factor_ref         0.3542
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.844
_reflns_number_gt                3874
_reflns_number_total             5690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07052k4.cif
_cod_data_source_block           1
_cod_database_code               7125348
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.789
_shelx_res_checksum              85789