Electronic Effects of (N2S2)M(NO) Complexes (M = Fe, Co) as Metallodithiolate Ligands
Jennifer L. Hess; Harold L. Conder; Kayla N. Green; Marcetta Y. Darensbourg; Inorganic Chemistry 47 (2008) 2056–2063; doi:10.1021/ic7017874

data_4304313
_publ_section_title
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Electronic Effects of (N2S2)M(NO) Complexes (M = Fe, Co) as
Metallodithiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2056
_journal_page_last               2063
_journal_paper_doi               10.1021/ic7017874
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C13 H18 Fe N3 O5 S2 W'
_chemical_formula_weight         600.12
_chemical_name_common            '[(bme-dach)Fe(NO)]W(CO)4'
_chemical_name_systematic
;                                                                              
 ?                                                                             
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.168(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8370(16)
_cell_length_b                   13.4410(18)
_cell_length_c                   13.736(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1811.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.904
_diffrn_measured_fraction_theta_max 0.904
_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  0.1100
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4072
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    7.406
_exptl_absorpt_correction_T_max  0.5246
_exptl_absorpt_correction_T_min  0.1191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark red/bla'
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.433
_refine_diff_density_min         -2.611
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc                                                                         
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/                                      
   [\s^2^(Fo^2^)+1000.0000+0.0000*P+(0.1000P)^2^+0.0000sin\q/\l]               
 where P = 0.33333Fo^2^ + 0.66667Fc^2^                                         
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                2345
_reflns_number_total             2884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7017874-file003_3.cif
_cod_data_source_block           (bme-dach)Fe(NO)]W(CO)4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        1811.4(5)
_cod_database_code               4304313