0D and 2D: The Cases of Phenylethylammonium Tin Bromide Hybrids
Xu, Liang-Jin; Lin, Haoran; Lee, Sujin; Zhou, Chenkun; Worku, Michael; Chaaban, Maya; He, Qingquan; Plaviak, Anna; Lin, Xinsong; Chen, Banghao; Du, Mao-Hua; Ma, Biwu; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c01254

data_4003558
_publ_section_title
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 0D and 2D: The Cases of Phenylethylammonium Tin Bromide Hybrids
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01254
_journal_year                    2020
_chemical_formula_sum            'C16 H24 Br4 N2 Sn'
_chemical_formula_weight         682.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                80.299(4)
_cell_angle_beta                 74.260(4)
_cell_angle_gamma                89.849(4)
_cell_formula_units_Z            4
_cell_length_a                   11.5583(6)
_cell_length_b                   11.6234(5)
_cell_length_c                   17.3131(7)
_cell_measurement_reflns_used    23245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2568
_cell_measurement_theta_min      1.7793
_cell_volume                     2204.45(18)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.257
_diffrn_reflns_theta_min         1.779
_exptl_absorpt_coefficient_mu    8.410
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_description       flake
_exptl_crystal_F_000             1296
_refine_diff_density_max         2.485
_refine_diff_density_min         -3.340
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         13252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10995
_reflns_number_total             13252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c01254_si_003.cif
_cod_data_source_block           x
_cod_depositor_comments
;

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum            'C32 H48 Br8 N4 Sn2'
_cod_original_formula_weight         1365.40
_cod_original_formula_units_Z            2
_cod_database_code               4003558
_shelxl_version_number           2014-3
_shelx_res_checksum              96393
_shelx_hkl_checksum              75553