Strong second-harmonic generation response in an organic-inorganic hybrid antimony bromide.
Wen, Xuemei; Yi, Gangji; Zhong, Qinglan; Guo, Caihong; Zeng, Hongmei; Zou, Guohong; Lin, Zhien; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11812–11816; doi:10.1039/d5dt01320h

data_7719367
_publ_section_title
;
 Strong second-harmonic generation response in an organic-inorganic hybrid
 antimony bromide.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11812
_journal_page_last               11816
_journal_paper_doi               10.1039/d5dt01320h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Br5 Sb, 2(C6 H6 N O2)'
_chemical_formula_sum            'C12 H12 Br5 N2 O4 Sb'
_chemical_formula_weight         769.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.518(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0673(8)
_cell_length_b                   19.4421(8)
_cell_length_c                   8.0411(6)
_cell_measurement_reflns_used    5808
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.93
_cell_volume                     2175.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      302.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16823
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.095
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.471
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1789 before and 0.1033 after correction. The Ratio of minimum to maximum transmission is 0.2889. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0626P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                3549
_reflns_number_total             4205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01320h2.cif
_cod_data_source_block           mo_xm3_174_6_0m_a
_cod_database_code               7719367
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.679
_shelx_estimated_absorpt_t_min   0.110
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.63(2)
 0.37(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), N1(H1), C5(H5), C4(H4), C3(H3), C9(H9), C12(H12), N2(H2A), C11(H11),
 C10(H10)
3.b Fitted hexagon refined as free rotating group:
 C2(C6,N1,C5,C4,C3), C9(C8,C12,N2,C11,C10)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4A)
;
_shelx_res_checksum              2866
_shelx_hkl_checksum              46245
_olex2_submission_special_instructions 'No special instructions were received'