Syntheses, crystal structure, and photoelectric properties of two Zn-based chalcogenidoantimonates Zn-Sb-Q (Q = S, Se).
Zhang, Lirong; Zhao, Huiling; Liu, Xin; Teri, Gele; Baiyin, Menghe; Physical chemistry chemical physics : PCCP 25 (2023) 29709–29717; doi:10.1039/d3cp04074g

data_7247586
_publ_section_title
;
 Syntheses, crystal structure, and photoelectric properties of two
 Zn-based chalcogenidoantimonates Zn-Sb-Q (Q = S, Se).
;
_journal_issue                   43
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              29709
_journal_page_last               29717
_journal_paper_doi               10.1039/d3cp04074g
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C12 H32 N8 Sb2 Se5 Zn2'
_chemical_formula_sum            'C12 H32 N8 Sb2 Se5 Zn2'
_chemical_formula_weight         1057.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-09 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.921(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.4965(11)
_cell_length_b                   7.8250(2)
_cell_length_c                   23.6797(8)
_cell_measurement_reflns_used    8742
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.50
_cell_volume                     5630.0(3)
_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      301.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            97277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.090
_diffrn_reflns_theta_min         2.093
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.064
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5637
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         9799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0057P)^2^+22.1091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5380
_reflns_number_total             9799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp04074g2.cif
_cod_data_source_block           mo_t_20230411_f_300k_0m
_cod_depositor_comments
;
Adding full bibliography for 7247586--7247587.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H64 N16 Sb4 Se10 Zn4'
_cod_original_formula_weight         2114.99
_cod_original_formula_moiety         '2(C12 H32 N8 Sb2 Se5 Zn2)'
_cod_original_formula_units_Z            4
_cod_database_code               7247586
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N8(H8A,H8B), N4(H4A,H4B), N1(H1A,H1B), N6(H6A,H6B), N3(H3A,H3B), C1(H1C,H1D),
 C5(H5A,H5B), C11(H11A,H11B), C2(H2A,H2B), C8(H8C,H8D), C3(H3C,H3D), C12(H12A,
 H12B), C4(H4C,H4D), C10(H10A,H10B), C9(H9A,H9B), C7(H7A,H7B)
;
_olex2_submission_special_instructions 'No special instructions were received'