Design Strategy for Improving Optical and Electrical Properties and Stability of Lead-Halide Semiconductors.
Sun, Cai; Xu, Gang; Jiang, Xiao-Ming; Wang, Guan-E; Guo, Pei-Yu; Wang, Ming-Sheng; Guo, Guo-Cong; Journal of the American Chemical Society 140 (2018) 2805–2811; doi:10.1021/jacs.7b10101

data_4131750
_publ_section_title
;
 Design Strategy for Improving Optical and Electrical Properties and
 Stability of Lead-Halide Semiconductors.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2805
_journal_page_last               2811
_journal_paper_doi               10.1021/jacs.7b10101
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C32 H32 Cl2 N4 O8 Pb2, 2(Cl)'
_chemical_formula_sum            'C32 H32 Cl4 N4 O8 Pb2'
_chemical_formula_weight         1156.79
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.257(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4033(14)
_cell_length_b                   7.6867(4)
_cell_length_c                   17.4828(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1799.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1934
_diffrn_reflns_av_unetI/netI     0.1457
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16405
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.733
_exptl_absorpt_coefficient_mu    9.694
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_F_000             1096
_refine_diff_density_max         6.607
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0768
_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^)+(0.0924P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2400
_reflns_number_total             3412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10101_si_004.cif
_cod_data_source_block           14
_cod_database_code               4131750
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C20(H20A,H20B), C26(H26A,H26B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C29(H29), C31(H31), C32(H32), C33(H33), C53(H53), C58(H58), C4(H4)
;
_shelx_res_checksum              62209
_shelx_hkl_checksum              71081
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'