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_7125351
_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 H18 F P'
_chemical_formula_sum            'C14 H18 Cd F N9 P'
_chemical_formula_weight         474.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   difmap
_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            8
_cell_length_a                   16.172(2)
_cell_length_b                   15.6943(17)
_cell_length_c                   16.8867(18)
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      31.717
_cell_measurement_theta_min      2.519
_cell_volume                     4286.0(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  Rigaku,SCXmini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20435
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.717
_diffrn_reflns_theta_min         2.519
_exptl_absorpt_coefficient_mu    1.118
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3329
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_refine_ls_R_factor_all          0.2682
_refine_ls_R_factor_gt           0.1470
_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^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3692
_refine_ls_wR_factor_ref         0.4619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1379
_reflns_number_total             3329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07052k4.cif
_cod_data_source_block           19
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7125351
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68928