Chemistry of [Et4N][MoIV(SPh)(PPh3)(mnt)2] as an Analogue of Dissimilatory Nitrate Reductase with Its Inactivation on Substitution of Thiolate by Chloride
Amit Majumdar; Kuntal Pal; Sabyasachi Sarkar; Journal of the American Chemical Society 128 (2006) 4196–4197; doi:10.1021/ja0586135

data_4110500
_publ_section_title
;
 Chemistry of [Et4N][MoIV(SPh)(PPh3)(mnt)2] as an Analogue of
 Dissimilatory Nitrate Reductase with Its Inactivation on Substitution of
 Thiolate by Chloride
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4196
_journal_page_last               4197
_journal_paper_doi               10.1021/ja0586135
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C32 H20 Mo N4 P S5, C8 H20 N, C H2 Cl2'
_chemical_formula_sum            'C41 H42 Cl2 Mo N5 P S5'
_chemical_formula_weight         962.96
_chemical_name_systematic        '[Et4N][Mo(SPh)(PPh3)(mnt)2].CH2Cl2 '
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.561(5)
_cell_angle_beta                 103.122(5)
_cell_angle_gamma                97.945(5)
_cell_formula_units_Z            2
_cell_length_a                   10.882(5)
_cell_length_b                   11.881(5)
_cell_length_c                   17.999(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2205.0(15)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e, Ortep'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14514
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9533
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             988.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         10381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0419P)^2^+8.8941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                8356
_reflns_number_total             10381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0586135si20051220_093642.cif
_cod_data_source_block           '[Et4N][Mo(SPh)(PPh3)(mnt)2]'
_cod_database_code               4110500