Insight into the Dinuclear {Fe(NO)2}10{Fe(NO)2}10 and Mononuclear {Fe(NO)2}10 Dinitrosyliron Complexes
Shih-Wey Yeh; Chih-Wei Lin; Ya-Wen Li; I-Jui Hsu; Chien-Hong Chen; Ling-Yun Jang; Jyh-Fu Lee; Wen-Feng Liaw; Inorganic Chemistry 51 (2012) 4076–4087; doi:10.1021/ic202332d

data_4328770
_publ_section_title
;
 Insight into the Dinuclear {Fe(NO)2}10{Fe(NO)2}10 and Mononuclear
 {Fe(NO)2}10 Dinitrosyliron Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4076
_journal_page_last               4087
_journal_paper_doi               10.1021/ic202332d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C44 H38 Fe N4 O3 P2'
_chemical_formula_weight         788.57
_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                 93.7080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2244(3)
_cell_length_b                   12.2378(3)
_cell_length_c                   27.7006(7)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3797.04(17)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37533
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       Lump
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.8448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                8115
_reflns_number_total             9457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202332d_complex1.cif
_cod_data_source_block           091024lt_0m
_cod_database_code               4328770