Three and four coordinate Fe carbodiphosphorane complexes.
Pranckevicius, Conor; Iovan, Diana A.; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16820–16825; doi:10.1039/c6dt03453e

data_7040703
_publ_section_title
;
 Three and four coordinate Fe carbodiphosphorane complexes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16820
_journal_page_last               16825
_journal_paper_doi               10.1039/c6dt03453e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C76.5 H66 Cl5 Fe2 O0.5 P4'
_chemical_formula_weight         1406.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-01 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                116.156(7)
_cell_angle_beta                 90.164(8)
_cell_angle_gamma                90.169(8)
_cell_formula_units_Z            2
_cell_length_a                   14.084(2)
_cell_length_b                   15.641(2)
_cell_length_c                   17.663(3)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.32
_cell_volume                     3492.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  kappa
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54410
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.197
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+16.6550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                10043
_reflns_number_total             12042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03453e2.cif
_cod_data_source_block           cp069_0ma
_cod_depositor_comments
'Adding full bibliography for 7040703--7040706.cif.'
_cod_original_cell_volume        3492.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C76.50 H66 Cl5 Fe2 O0.50 P4'
_cod_database_code               7040703