Remarkable Effects of Axial π* Coordination on the Cr-Cr Quadruple Bond in Dichromium Paddlewheel Complexes
F. Albert Cotton; Lee M. Daniels; Carlos A. Murillo; Isabel Pascual; Hong-Cai Zhou; Journal of the American Chemical Society 121 (1999) 6856–6861; doi:10.1021/ja9912675

data_4116455
_publ_section_title
;
 Remarkable Effects of Axial \p* Coordination on the Cr-Cr Quadruple Bond
 in Dichromium Paddlewheel Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6856
_journal_page_last               6861
_journal_paper_doi               10.1021/ja9912675
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C80 H64 Cr4 N24'
_chemical_formula_weight         1569.55
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_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   11.706(2)
_cell_length_c                   16.595(3)
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_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      8.27
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_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    XPW
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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_standards_decay_%        none
_diffrn_standards_number         'none (area detector)'
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'bright red'
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_exptl_crystal_density_method    none
_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.05
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+24.3093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1560
_refine_ls_wR_factor_obs         0.1330
_reflns_number_observed          1713
_reflns_number_total             2250
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9912675_6.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+24.3093P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+24.3093P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3433.2(12)
_cod_database_code               4116455