Ferrocenyl Substituted Stannanethione and Stannaneselone
Iijima, Keisuke; Sugamata, Koh; Sasamori, Takahiro; Molecules 30 (2025) 2826–; doi:10.3390/molecules30132826

data_1575062
_publ_section_title
;
 Ferrocenyl Substituted Stannanethione and Stannaneselone
;
_journal_issue                   13
_journal_name_full               Molecules
_journal_page_first              2826
_journal_paper_doi               10.3390/molecules30132826
_journal_volume                  30
_journal_year                    2025
_chemical_formula_moiety
'0.9(C76 H98 Fe2 Se4 Sn),0.1(C76 H98 Fe2 Se6 Sn) '
_chemical_formula_sum            'C76 H98 Fe2 Se4.2 Sn'
_chemical_formula_weight         1573.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 111.1850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.7657(3)
_cell_length_b                   11.38190(10)
_cell_length_c                   25.9495(3)
_cell_measurement_reflns_used    144706
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      33.6220
_cell_measurement_theta_min      1.9180
_cell_volume                     7095.72(14)
_computing_cell_refinement
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            199309
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       prism
_exptl_crystal_F_000             3195
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.682
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         13930
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0358P)^2^+27.4599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12763
_reflns_number_total             13930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cifsrev.cif
_cod_data_source_block           compound6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C76 H98 Fe2 Se4.20 Sn'
_cod_database_code               1575062
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              39127
_shelx_hkl_checksum              56948