A Five-Coordinate Phosphino/Acetate Iron(II) Scaffold That Binds N2, N2H2, N2H4, and NH3 in the Sixth Site
Caroline T. Saouma; Curtis E. Moore; Arnold L. Rheingold; Jonas C. Peters; Inorganic Chemistry 50 (2011) 11285–11287; doi:10.1021/ic2016066

data_4326893
_publ_section_title
;
 A Five-Coordinate Phosphino/Acetate Iron(II) Scaffold That Binds N2,
 N2H2, N2H4, and NH3 in the Sixth Site
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11285
_journal_page_last               11287
_journal_paper_doi               10.1021/ic2016066
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C118 H210 B2 Fe2 N2 O7 P6'
_chemical_formula_weight         2088.02
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                114.5230(10)
_cell_angle_beta                 107.3310(10)
_cell_angle_gamma                91.1740(10)
_cell_formula_units_Z            1
_cell_length_a                   14.1982(3)
_cell_length_b                   15.5521(3)
_cell_length_c                   15.6310(3)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.53
_cell_measurement_theta_min      3.17
_cell_volume                     2956.03(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47273
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    3.132
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.3529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         9717
_refine_ls_number_restraints     1253
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0884P)^2^+2.5759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                7804
_reflns_number_total             9717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016066_si_002_1.cif
_cod_data_source_block           Fe2(mu-N2)
_cod_original_cell_volume        2956.03(10)
_cod_database_code               4326893