Crystal chemistry of thorium nitrates and chromates
Sigmon, Ginger E.; Burns, Peter C.; Journal of Solid State Chemistry 183 (2010) 1604–1608; doi:10.1016/j.jssc.2010.04.042

data_1563552
_publ_section_title
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 Crystal chemistry of thorium nitrates and chromates
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_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1604
_journal_page_last               1608
_journal_paper_doi               10.1016/j.jssc.2010.04.042
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'K+, Th4+, (CrO4)2-, (H2O)'
_chemical_formula_sum            'Cr7 K2 O38 Th3'
_chemical_formula_weight         1746.32
_chemical_name_systematic
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 'Potassium thorium chromate hydrate'
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_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A m a 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3021(8)
_cell_length_b                   15.5803(6)
_cell_length_c                   11.3178(6)
_cell_measurement_temperature    110(2)
_cell_volume                     3403.6(3)
_computing_cell_refinement       'SMART-NT v5.0'
_computing_data_collection       'SMART-NT v5.0'
_computing_data_reduction        'SMART-NT v5.0'
_computing_molecular_graphics    'CrystalMaker v2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker PLATFORM with a SMART CCD detector'
_diffrn_measurement_method       \w
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34263
_diffrn_reflns_theta_full        34.48
_diffrn_reflns_theta_max         34.48
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    15.559
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             3119
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.171
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.336
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         7184
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                6633
_reflns_number_total             7184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1604.CIF
_cod_data_source_block           6
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      Ama2
_cod_database_code               1563552