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_7711948
_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 O Sb2'
_chemical_formula_sum            'C34 H28 F2 Fe O Sb2'
_chemical_formula_weight         789.91
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 106.0870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   28.0108(8)
_cell_length_c                   18.0496(5)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.62
_cell_volume                     5856.7(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.996
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            123245
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         30.060
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_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.72
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       prism
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         17099
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_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+6.0907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15994
_reflns_number_total             17099
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ja104
_cod_depositor_comments
'Adding full bibliography for 7711945--7711966.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711948
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.719
_shelx_res_checksum              54357