Metallodithiolates as ligands to dinitrosyl iron complexes: toward the understanding of structures, equilibria, and spin coupling.
Pinder, Tiffany A.; Montalvo, Steven K.; Hsieh, Chung-Hung; Lunsford, Allen M.; Bethel, Ryan D.; Pierce, Brad S.; Darensbourg, Marcetta Y.; Inorganic chemistry 53 (2014) 9095–9105; doi:10.1021/ic501117f

data_4340883
_publ_section_title
;
 Metallodithiolates as ligands to dinitrosyl iron complexes: toward the
 understanding of structures, equilibria, and spin coupling.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9095
_journal_page_last               9105
_journal_paper_doi               10.1021/ic501117f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C21 H24 Fe I N4 O2'
_chemical_formula_weight         547.19
_space_group_IT_number           61
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.303(5)
_cell_length_b                   16.389(6)
_cell_length_c                   19.923(7)
_cell_measurement_reflns_used    6954
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.49
_cell_volume                     4670(3)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53589
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0271P)^2^+4.1234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                4223
_reflns_number_total             5787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501117f_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4340882--4340885.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4340883