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_4326894
_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 H196 B2 Fe2 N2 O4 P6'
_chemical_formula_weight         2025.9
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.833(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2270(6)
_cell_length_b                   19.7406(8)
_cell_length_c                   31.1376(12)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.40
_cell_measurement_theta_min      2.84
_cell_volume                     11202.5(7)
_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_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1394
_diffrn_reflns_av_sigmaI/netI    0.1326
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61591
_diffrn_reflns_theta_full        61.16
_diffrn_reflns_theta_max         61.16
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.5135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2409
_refine_ls_number_reflns         16995
_refine_ls_number_restraints     4629
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.2058
_refine_ls_R_factor_gt           0.1317
_refine_ls_shift/su_max          0.158
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0036P)^2^+233.6912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2847
_refine_ls_wR_factor_ref         0.3191
_reflns_number_gt                9252
_reflns_number_total             16995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016066_si_002_2.cif
_cod_data_source_block           Fe2(mu-N2H2)
_cod_database_code               4326894