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_4319164
_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            'C62 H119 Cl8 Fe6 Mo2 N4 O4 P6 S8'
_chemical_formula_weight         2237.49
_chemical_name_common            '[Et4N][(Cl4cat)2Mo2Fe6S8(Pet3)6].3CH3CN'
_chemical_name_systematic
;                                                                               
 ?                                                                              
;
_space_group_IT_number           15
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_cell_angle_beta                 101.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.447(6)
_cell_length_b                   19.470(2)
_cell_length_c                   14.284(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      999.00
_cell_volume                     9665(2)
_computing_cell_refinement       'SMART (Bruker, V4.050, 1995)'
_computing_data_collection       'ASTRO (Bruker, V4.050, 1995)'
_computing_data_reduction        'SAINT (Bruker, V5.A06, 1997)'
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_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'Siemens CCD '
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_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    1.659
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_exptl_absorpt_correction_T_min  0.529250
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trapezoidal rhomb'
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_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ic000617h_1.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
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named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_database_code               4319164