K~2~[HCr~2~AsO~10~]: redetermination of phase II and the predicted structure of phase I
Weakley, T. J. R.; Ylvisaker, E. R.; Yager, R. J.; Wu, P.; Photinos, P.; Abrahams, S. C.; Acta Crystallographica Section C 60 (2004) i113–i116; doi:10.1107/S0108270104026368

data_2014586
_publ_section_title
;
 K~2~[HCr~2~AsO~10~]: redetermination of phase II and the predicted
 structure of phase I
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i113
_journal_page_last               i116
_journal_paper_doi               10.1107/S0108270104026368
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'K2 [H1 Cr2 As1 O10]'
_chemical_formula_moiety         'H1 As1 Cr2 O10 , K2 '
_chemical_formula_sum            'As Cr2 H K2 O10'
_chemical_formula_weight         418.13
_chemical_name_common
;
dipotassium hydrogen chromatoarsenate
;
_chemical_name_systematic
;
dipotassium hydrogen chromatoarsenate
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.6963(9)
_cell_length_b                   7.6963(9)
_cell_length_c                   14.6171(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.5
_cell_volume                     749.82(14)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1229
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.33
_exptl_absorpt_correction_T_max  0.00
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
neither analytical corrections nor azimuthal scans for Crystal 2
resulted in significantly improved residuals or standard uncertainties,
hence uncorrected intensities were used.
;
_exptl_crystal_colour            intense-orange
_exptl_crystal_density_diffrn    2.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.326
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.030(16)
_refine_ls_extinction_coef       0.0000096(12)
_refine_ls_extinction_expression 'Acta Cryst. (1968). A24, p. 213, eq. (3)'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0181P)^2^+0.0502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                1182
_reflns_number_total             1224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1472.cif
_cod_data_source_block           II
_cod_depositor_comments
;
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_formula_sum        'H1 As1 Cr2 K2 O10 '
_cod_database_code               2014586