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_4319165
_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            'C56 H110 Cl8 Fe6 Mo2 N O4 P6 S8'
_chemical_formula_weight         2114.33
_chemical_name_common            Et4N[(Cl4cat)2Mo2Fe6S8(PEt3)6]
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 109.464(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8681(3)
_cell_length_b                   24.7648(3)
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_cell_measurement_temperature    213(2)
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_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)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.992
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.970459
_exptl_absorpt_correction_T_min  0.762489
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'polyhedral block'
_exptl_crystal_F_000             4316
_exptl_crystal_size_max          0.18
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_refine_diff_density_max         0.721
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         20048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.245
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                12173
_reflns_number_total             20048
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_cod_data_source_file            ic000617h_2.cif
_cod_data_source_block           compound_2[monoclinicP2(1)/n]
_cod_depositor_comments
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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 
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_cod_original_cell_volume        8790.0(2)
_cod_database_code               4319165