Influences on the rotated structure of diiron dithiolate complexes: electronic asymmetry vs. secondary coordination sphere interaction
Liu, Yu-Chiao; Tu, Ling-Kuang; Yen, Tao-Hung; Lee, Gene-Hsiang; Chiang, Ming-Hsi; Dalton Transactions 40 (2011) 2528–; doi:10.1039/c0dt01332c

data_7014958
_publ_section_title
;
 Influences on the rotated structure of diiron dithiolate complexes:
 electronic asymmetry vs. secondary coordination sphere interaction
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2528
_journal_paper_doi               10.1039/c0dt01332c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C76 H82 Cl4 Fe4 N2 O8 P4 S4'
_chemical_formula_weight         1768.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 94.2687(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7127(2)
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_cell_volume                     4067.20(10)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_number            23077
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.18
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_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.917
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                6423
_reflns_number_total             9311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01332C.TXT
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_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7014958