Double donation in trigonal planar iron-carbodiphosphorane complexes - a concise study on their spectroscopic and electronic properties.
Kneusels, Nis-Julian H; Münzer, Jörn E; Flosdorf, Kimon; Jiang, Dandan; Neumüller, Bernhard; Zhao, Lili; Eichhöfer, Andreas; Frenking, Gernot; Kuzu, Istemi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2537–2546; doi:10.1039/c9dt04725e

data_7703462
_publ_section_title
;
 Double donation in trigonal planar iron-carbodiphosphorane complexes - a
 concise study on their spectroscopic and electronic properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2537
_journal_page_last               2546
_journal_paper_doi               10.1039/c9dt04725e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C42 H69 Fe N2 P2 Si4'
_chemical_formula_sum            'C42 H69 Fe N2 P2 Si4'
_chemical_formula_weight         832.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   calculated
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-12 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.64(1)
_cell_angle_beta                 83.80(1)
_cell_angle_gamma                71.76(1)
_cell_formula_units_Z            2
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_cell_length_b                   13.123(1)
_cell_length_c                   16.998(1)
_cell_measurement_reflns_used    9000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.7
_cell_volume                     2361.9(3)
_computing_cell_refinement       'IPDS 2T (Stoe)'
_computing_data_collection       'IPDS 2T (Stoe)'
_computing_data_reduction        'IPDS 2T (Stoe)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'IPDS 2T (Stoe)'
_diffrn_measurement_method       'IPDS 2T (Stoe)'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18999
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red32/X-area (Stoe)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       rods
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0447P)^2^+0.3287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7914
_reflns_number_total             9089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04725e2.cif
_cod_data_source_block           kuzu89
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703461--7703463.cif.
;
_cod_database_code               7703462
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              58440