Preparative and Structural Studies on the Carbonyl Cyanides of Iron, Manganese, and Ruthenium: Fundamentals Relevant to the Hydrogenases
Stephen M. Contakes; Sodio C. N. Hsu; Thomas B. Rauchfuss; Scott R. Wilson; Inorganic Chemistry 41 (2002) 1670–1678; doi:10.1021/ic011030l

data_4317727
_publ_section_title
;
 Preparative and Structural Studies on the Carbonyl Cyanides of Iron,
 Manganese, and Ruthenium: Fundamentals Relevant to the Hydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1670
_journal_page_last               1678
_journal_paper_doi               10.1021/ic011030l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C9 N4 Na O4 Ru'
_chemical_formula_weight         352.19
_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                 106.679(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.488(5)
_cell_length_b                   10.395(5)
_cell_length_c                   12.870(6)
_cell_measurement_temperature    193(2)
_cell_volume                     1344.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10696
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.211
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2419
_reflns_number_total             3234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011030l_5.cif
_cod_data_source_block           p37abs
_cod_database_code               4317727