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_4328772
_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_moiety         'C28 H58 Fe K2 N2 O14 S2'
_chemical_formula_sum            'C28 H58 Fe K2 N2 O14 S2'
_chemical_formula_weight         844.93
_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                 104.132(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.638(3)
_cell_length_b                   10.7360(17)
_cell_length_c                   20.609(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4642.7(12)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.1407
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24680
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.8053
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green(dark)
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                3673
_reflns_number_total             8237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202332d_complex3.cif
_cod_data_source_block           a12665
_cod_original_cell_volume        4642.7(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328772