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_4304844
_publ_contact_author_address
;Department of Chemistry
Indian Institute of Technology, Kanpur
Kanpur - 208016
India
;
_publ_contact_author_email       abya@iitk.ac.in
_publ_contact_author_name        '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         'C26 H15 I Mo N4 P S4, C8 H20 N, C H2 Cl2'
_chemical_formula_sum            'C35 H37 Cl2 I Mo N5 P S4'
_chemical_formula_weight         980.69
_chemical_name_common            '[Et4N][Mo(PPh3)(I)(mnt)2].CH2Cl2'
_chemical_name_systematic
'Tetraethylammonium bis(1,2-dicyanoethylenedithiolato) iodo triphenylphosphinato molybdate (IV)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.616(5)
_cell_length_b                   15.386(5)
_cell_length_c                   18.900(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     3959(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25731
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark Violet'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1960
_exptl_crystal_recrystallization_method 'Dichloromethane, Petroleum ether'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.8543
_refine_diff_density_min         -0.7527
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5103
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0499P)^2^+15.6517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                4252
_reflns_number_total             5103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7024268-file006.cif
_cod_data_source_block           1juncm
_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_original_cell_volume        3960(2)
_cod_database_code               4304844