Bond Valence Sums in Coordination Chemistry. Calculation of the Oxidation State of Chromium in Complexes Containing Only Cr-O Bonds and a Redetermination of the Crystal Structure of Potassium Tetra(peroxo)chromate(V)
Richard M. Wood; Khalil A. Abboud; Ruth C. Palenik; Gus J. Palenik; Inorganic Chemistry 39 (2000) 2065–2068; doi:10.1021/ic990982c

data_4320923
_publ_section_title
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 Bond Valence Sums in Coordination Chemistry. Calculation of the Oxidation
 State of Chromium in Complexes Containing Only Cr-O Bonds and a
 Redetermination of the Crystal Structure of Potassium
 Tetra(peroxo)chromate(V)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2065
_journal_page_last               2068
_journal_paper_doi               10.1021/ic990982c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Cr K3 O8'
_chemical_formula_weight         297.30
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6940(3)
_cell_length_b                   6.6940(3)
_cell_length_c                   7.5736(5)
_cell_measurement_temperature    173(2)
_cell_volume                     339.37(3)
_computing_cell_refinement       'Siemens platform/CCD'
_computing_data_collection       'Siemens platform/CCD'
_computing_data_reduction        'Siemens Saint'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens platform/CCD'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2203
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    3.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.909
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       0.0159(20)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.034
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_obs          0.0149
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+0.2740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0408
_refine_ls_wR_factor_obs         0.0408
_reflns_number_observed          218
_reflns_number_total             219
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990982c.cif
_cod_data_source_block           k3t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary 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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+0.2740P] 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^)+(0.0193P)^2^+0.2740P] 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               4320923