Structural and Functional Analogue of the Active Site of Polysulfide Reductase from Wolinella Succinogenes
Kowliki Nagarajan; Hemant K. Joshi; Pradeep K. Chaudhury; Kuntal Pal; J. Jon A. Cooney; John H. Enemark; Sabyasachi Sarkar; Inorganic Chemistry 43 (2004) 4532–4533; doi:10.1021/ic049665i

data_4311346
_publ_contact_author_address
; 
     University of Arizona 
     Department of Chemistry 
     1306 E. University 
     Tucson, AZ 85721-0041 
     USA 
;
_publ_contact_author_email       jenemark@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'John H. Enemark'
_publ_contact_author_phone       520-621-6335
_publ_section_title
;
 Structural and Functional Analogue of the Active Site of Polysulfide
 Reductase from Wolinella Succinogenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4532
_journal_page_last               4533
_journal_paper_doi               10.1021/ic049665i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_analytical     C68H50Mo1N4P2S6.CH3CN
_chemical_formula_iupac          C68H50Mo1N4P2S6.CH3CN
_chemical_formula_structural     C68H50Mo1N4P2S6.CH3CN
_chemical_formula_sum            'C70 H51 Mo N5 P2 S6'
_chemical_formula_weight         1312.40
_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                 111.072(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3808(11)
_cell_length_b                   32.182(3)
_cell_length_c                   15.9971(13)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      1.27
_cell_volume                     6428.0(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      170(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support 'Glass Fiber'
_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  0.1961
_diffrn_reflns_av_sigmaI/netI    0.2200
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63421
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_count 1818
_diffrn_standards_number         159
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Dark
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.685
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         12026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.685
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                5410
_reflns_number_total             12026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049665isi20040315_054036.cif
_cod_data_source_block           hkj13m
_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 

The following automatic conversions were performed:
'_symmetry_space_group_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        6428.1(9)
_cod_database_code               4311346