Crystal structure of bis(μ-benzeneselenolato)-(μ-[N-benzyl-N-(diphenylphosphanyl)-P,P-diphenylphosphinous amide])-tetracarbonyl diiron (Fe–Fe), C47H37Fe2NO4P2Se2
Bai, Shu-Fen; Lü, Shuang; Li, Qian-Li; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 619–621; doi:10.1515/ncrs-2023-0119

data_8107512
_publ_section_title
;
 Crystal structure of
 bis(\m-benzeneselenolato)-(\m-[N-benzyl-N-(diphenylphosphanyl)-P,P-diphenylphosphinous
 amide])-tetracarbonyl diiron (Fe--Fe), C47H37Fe2NO4P2Se2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              619
_journal_page_last               621
_journal_paper_doi               10.1515/ncrs-2023-0119
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C47 H37 Fe2 N O4 P2 Se2'
_chemical_formula_weight         1011.33
_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
_cell_angle_alpha                90
_cell_angle_beta                 104.329(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8144(11)
_cell_length_b                   17.9714(15)
_cell_length_c                   19.1077(17)
_cell_measurement_reflns_used    5830
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.7985
_cell_measurement_theta_min      2.265
_cell_volume                     4263.5(6)
_computing_cell_refinement       'SAINT (BRUKER, 2009) [1]'
_computing_data_collection       'APEX2 (BRUKER, 2009) [1]'
_computing_data_reduction        'SADABS (BRUKER, 2009) [1]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [4]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [4]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_solution    'ShelXS (Sheldrick, 2008) [2]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20752
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.072
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7497
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4783
_reflns_number_total             7497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0119_suppl_001.cif
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107512
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.634
_shelx_res_checksum              89988
_shelx_hkl_checksum              51765