The First Oxidation of a Cr24+ Paddlewheel Complex to an Isostructural Stable Product
F. Albert Cotton; Lee M. Daniels; Penglin Huang; Carlos A. Murillo; Inorganic Chemistry 41 (2002) 317–320; doi:10.1021/ic010925v

data_4317455
_publ_section_title
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 The First Oxidation of a Cr24+ Paddlewheel Complex to an Isostructural
 Stable Product
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              317
_journal_page_last               320
_journal_paper_doi               10.1021/ic010925v
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        synthesis
_chemical_formula_moiety         Cr2(N3C17H18)4,PF6,(CH2Cl2)4
_chemical_formula_sum            'C72 H80 Cl8 Cr2 F6 N12 P'
_chemical_formula_weight         1646.05
_chemical_name_systematic
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  ?

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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.2980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8315(13)
_cell_length_b                   15.7262(9)
_cell_length_c                   23.8159(14)
_cell_measurement_reflns_used    7367
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.15
_cell_volume                     7666.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19682
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6595
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.022
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+18.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1570
_refine_ls_wR_factor_obs         0.1442
_reflns_number_observed          5182
_reflns_number_total             6746
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010925v_2.cif
_cod_data_source_block           str3221
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+18.0P] 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^)+(0.0820P)^2^+18.0P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4317455