Calcium Potassium Tris(oxalato-<i>O</i>^1^,<i>O</i>^2^)chromate(III) Pentahydrate
Masters, Vanessa; Gahan, Lawrence R.; Kennard, Colin H. L.; Acta Crystallographica Section C 53 (1997) 1576–1577; doi:10.1107/S0108270197007762

data_2006737
_publ_section_title
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 Calcium Potassium Tris(oxalato-<i>O</i>^1^,<i>O</i>^2^)chromate(III)
 Pentahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1576
_journal_page_last               1577
_journal_paper_doi               10.1107/S0108270197007762
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'Ca K [Cr (C2 O4)3] , 5H2 O'
_chemical_formula_sum            'C6 H10 Ca Cr K O17'
_chemical_formula_weight         485.32
_chemical_name_systematic
;
Calcium Potassium Tris(oxalato)chromate(III) Pentahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.923(4)
_cell_length_b                   11.1140(10)
_cell_length_c                   13.548(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1622.1(8)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1985)'
_computing_data_reduction        'XTAL3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'PLATON96 (Spek, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD-4 MicroVAX-controlled'
_diffrn_measurement_method       '\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3006
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type
;
empirical \y scan (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'well formed needle'
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_obs          .032
_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^)+(0.0464P)^2^+2.1859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.091
_refine_ls_wR_factor_obs         .087
_reflns_number_observed          2497
_reflns_number_total             2849
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1140.cif
_cod_data_source_block           1039
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0464P)^2^+2.1859P] 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^)+(0.0464P)^2^+2.1859P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006737