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_7244277
_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), Cl, 3(C10 H15 Cl N)'
_chemical_formula_sum            'C30 H45 Cl12 N3 Sb2'
_chemical_formula_weight         1116.59
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-25 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                84.512(9)
_cell_angle_beta                 89.419(9)
_cell_angle_gamma                77.186(8)
_cell_formula_units_Z            2
_cell_length_a                   9.1074(10)
_cell_length_b                   14.2404(16)
_cell_length_c                   18.540(2)
_cell_measurement_reflns_used    2746
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.53
_cell_volume                     2333.7(5)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0702
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15117
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_correction_T_min  0.7932
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_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         2.696
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1668P)^2^+4.1889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2704
_refine_ls_wR_factor_ref         0.3082
_reflns_number_gt                4782
_reflns_number_total             8736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce01615f2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        2333.8(5)
_cod_database_code               7244277
_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.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C70(H70A,H70B), C76(H76A,H76B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C29(H29), C41(H41), C42(H42), C46(H46),
 C54(H54), C8(H8), C44(H44), C52(H52), C4(H4)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C50(H50A,H50B,H50C), C67(H67A,H67B,H67C), C81(H81A,
 H81B,H81C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'