Band gap modulation of organic–inorganic Sb(iii) halide by molecular design
Wang, Yan-Ning; Tong, Liang; Min-Wan,; Liu, Jing-Yuan; Ye, Si-Yu; Mensah, Abraham; Li, Jun-Yi; Chen, Li-Zhuang; CrystEngComm  (2022) –; doi:10.1039/D1CE01615F

data_7244278
_publ_section_title
;
 Band gap modulation of organic--inorganic Sb(iii) halide by molecular
 design
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01615F
_journal_year                    2022
_chemical_formula_moiety         '2(Cl4 Sb), 3(C10 H15 Br N), Cl'
_chemical_formula_sum            'C30 H45 Br3 Cl9 N3 Sb2'
_chemical_formula_weight         1249.97
_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_date             2021-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-29 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                84.989(3)
_cell_angle_beta                 86.538(3)
_cell_angle_gamma                74.258(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3055(3)
_cell_length_b                   14.9937(6)
_cell_length_c                   18.0441(7)
_cell_measurement_reflns_used    6658
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.51
_cell_volume                     2412.13(16)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29777
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.512
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: HCl'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         8.026
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8475
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1008
_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          0.3214
_refine_ls_wR_factor_ref         0.3504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5709
_reflns_number_total             8475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01615f2.cif
_cod_data_source_block           1_CCDC2
_cod_database_code               7244278
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.660
_shelx_estimated_absorpt_t_min   0.616
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C14(H14A,H14B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C40(H40), C55(H55), C56(H56), C18(H18), C4(H4), C19(H19), C6(H6),
 C9(H9), C16(H16), C11(H11), C22(H22)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C0AA(H0AA,H0AB,H0AC)
;
_shelx_res_checksum              94609
_shelx_hkl_checksum              84890
_olex2_submission_special_instructions 'No special instructions were received'