Inorganic-organic hybrid Cu-dipyridyl semiconducting polymers based on the redox-active cluster [SFe<sub>3</sub>(CO)<sub>9</sub>]<sup>2-</sup>: filling the gap in iron carbonyl chalcogenide polymers.
Hsu, Ming-Chi; Lin, Ru Yan; Sun, Tzu-Yen; Huang, Yu-Xin; Li, Min-Sian; Li, Yu-Huei; Chen, Hui-Lung; Shieh, Minghuey; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7303–7314; doi:10.1039/d4dt00254g

data_7715521
_publ_section_title
;
 Inorganic-organic hybrid Cu-dipyridyl semiconducting polymers based on
 the redox-active cluster [SFe<sub>3</sub>(CO)<sub>9</sub>]<sup>2-</sup>:
 filling the gap in iron carbonyl chalcogenide polymers.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7303
_journal_page_last               7314
_journal_paper_doi               10.1039/d4dt00254g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C78 H48 Cu4 Fe6 N12 O18 S2'
_chemical_formula_sum            'C78 H48 Cu4 Fe6 N12 O18 S2'
_chemical_formula_weight         2094.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-12-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8904(3)
_cell_length_b                   17.0117(3)
_cell_length_c                   23.7088(3)
_cell_measurement_reflns_used    8848
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.794
_cell_measurement_theta_min      2.331
_cell_volume                     8022.3(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43878
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.718
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0288P)^2^+3.4386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5242
_reflns_number_total             7050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00254g2.cif
_cod_data_source_block           1-dpy-1D
_cod_depositor_comments
'Adding full bibliography for 7715517--7715522.cif.'
_cod_database_code               7715521
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.556
_shelx_estimated_absorpt_t_max   0.843
_shelx_res_checksum              482