Beyond phosphorus: synthesis, reactivity, coordination behaviour and catalytic properties of 1,1'-bis(diphenylstibino)ferrocene.
Schulz, Jiří; Antala, Jakub; Císařová, Ivana; Štěpnička, Petr; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1198–1211; doi:10.1039/d2dt03770j

data_7711949
_publ_section_title
;
 Beyond phosphorus: synthesis, reactivity, coordination behaviour and
 catalytic properties of 1,1'-bis(diphenylstibino)ferrocene.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1198
_journal_page_last               1211
_journal_paper_doi               10.1039/d2dt03770j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C34 H28 F2 Fe Sb2'
_chemical_formula_sum            'C34 H28 F2 Fe Sb2'
_chemical_formula_weight         773.91
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.473(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0025(8)
_cell_length_b                   9.1706(5)
_cell_length_c                   19.5817(10)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.98
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_cell_volume                     2942.6(3)
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_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
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_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            176557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_min         2.184
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_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.19
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_refine_diff_density_min         -0.495
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8589
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_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+2.9537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8124
_reflns_number_total             8589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03770j3.cif
_cod_data_source_block           ja55
_cod_depositor_comments
'Adding full bibliography for 7711945--7711966.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711949
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              75349