Selectivity of Thiolate Ligand and Preference of Substrate in Model Reactions of Dissimilatory Nitrate Reductase
Amit Majumdar; Kuntal Pal; Sabyasachi Sarkar; Inorganic Chemistry 47 (2008) 3393–3401; doi:10.1021/ic7024268

data_4304841
_publ_contact_author_address
;Department of Chemistry
Indian Institute of Technology, Kanpur
Kanpur - 208016
Uttar Pradesh
India
;
_publ_contact_author_email       abya@iitk.ac.in
_publ_contact_author_name        'Prof. Sabyasachi Sarkar'
_publ_contact_author_phone       '0512 - 259 - 7386'
_publ_section_title
;
Selectivity of Thiolate Ligand and Preference of Substrate in Model
Reactions of Dissimilatory Nitrate Reductase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3393
_journal_page_last               3401
_journal_paper_doi               10.1021/ic7024268
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'Sodium Molybdate'
_chemical_formula_moiety         'C28 H20 Mo N4 P S5, C24 H20 P, C H2 Cl2'
_chemical_formula_sum            'C53 H42 Cl2 Mo N4 P2 S5'
_chemical_formula_weight         1124.04
_chemical_name_common            '[PPh4][Mo(PPh3)(SCH2CH3)(mnt)2].CH2Cl2'
_chemical_name_systematic
'Tetraphenylphosphonium bis(1,2-dicyanoethylenedithiolato) etanethiolato triphenylphosphinato molybdate (IV)'
_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                113.494(5)
_cell_angle_beta                 93.162(5)
_cell_angle_gamma                91.779(5)
_cell_formula_units_Z            2
_cell_length_a                   12.645(5)
_cell_length_b                   14.499(5)
_cell_length_c                   16.709(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.2
_cell_volume                     2800.5(17)
_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 0.927
_diffrn_measured_fraction_theta_max 0.987
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.1580
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18763
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.16
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark Violet'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1148
_exptl_crystal_recrystallization_method 'Dichloromethane, Petrolium ether'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         13509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0736
_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^)+(0.0882P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                6389
_reflns_number_total             13509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7024268-file003.cif
_cod_data_source_block           12jana_sol
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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 
;
_cod_database_code               4304841