Molybdenum-Iron-Sulfur Clusters of Nuclearities Eight and Sixteen, Including a Topological Analogue of the P-Cluster of Nitrogenase
Frank Osterloh; Catalina Achim; R. H. Holm; Inorganic Chemistry 40 (2001) 224–232; doi:10.1021/ic000617h

data_4319166
_publ_author_address
;
       Harvard University
       Dept. of Chemistry and Chemical Biology 
       Cambridge, MA 02138
       USA
;
_publ_contact_author             R.H.Holm
_publ_contact_author_address
;
   R.H.Holm
   Dept. of Chemistry and Chemical Biology 
   Harvard University 
   Cambridge, MA 02138
   USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_section_title
;
 Molybdenum-Iron-Sulfur Clusters of Nuclearities Eight and Sixteen,
 Including a Topological Analogue of the P-Cluster of Nitrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              224
_journal_page_last               232
_journal_paper_doi               10.1021/ic000617h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum
'C161.5 H193.5 Cl16 Fe12 K3 Mo4 N5.5 O14 P9 S20'
_chemical_formula_weight         5094.11
_chemical_name_common
'[Ph3PMe]5[(Cl4cat)4(Et3P)4(DMF)K3Mo4Fe12S20].4.5DMF.0.5Et2O'
_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                 91.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.644(4)
_cell_length_b                   20.548(4)
_cell_length_c                   51.40(1)
_cell_measurement_temperature    213(2)
_cell_volume                     20742(7)
_computing_cell_refinement       'SMART (SIEMENS, V4.033, 1994)'
_computing_data_collection       'ASTRO (SIEMENS, V4.033, 1994)'
_computing_data_reduction        'SAINT (SIEMENS, V4.035, 1994)'
_computing_molecular_graphics    'SHELXTL (SIEMENS, 1994, ver 5.04)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            127477
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.970459
_exptl_absorpt_correction_T_min  0.763795
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             10308
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2153
_refine_ls_number_reflns         43803
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+49.2065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                27542
_reflns_number_total             43803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000617h_3.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_author_adress' replaced with '_publ_author_address'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        20739(7)
_cod_original_formula_sum
'C161.50 H193.50 Cl16 Fe12 K3 Mo4 N5.50 O14 P9 S20'
_cod_database_code               4319166