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_7715518
_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         'C70 H46 Cu4 Fe6 N10 O18 S2'
_chemical_formula_sum            'C70 H46 Cu4 Fe6 N10 O18 S2'
_chemical_formula_weight         1968.55
_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     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                 91.936(2)
_cell_angle_gamma                90
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_cell_length_b                   22.2440(14)
_cell_length_c                   39.699(2)
_cell_measurement_reflns_used    7534
_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      2.202
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_number            43235
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.7833
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_number_reflns         7920
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_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1400
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+85.0332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4516
_reflns_number_total             7920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00254g2.cif
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_cod_depositor_comments
'Adding full bibliography for 7715517--7715522.cif.'
_cod_original_cell_volume        8979.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715518
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.925
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