Thorium(IV) chromate(VI) monohydrate
Tyler A. Sullens; Thomas E. Albrecht-Schmitt; Acta Crystallographica Section E 62 (2006) i258–i260; doi:10.1107/S1600536806047416

data_2211605
_publ_section_title
;
 Thorium(IV) chromate(VI) monohydrate
;
_journal_coeditor_code           SG2089
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i258
_journal_page_last               i260
_journal_paper_doi               10.1107/S1600536806047416
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Th (Cr O4)2 (H2 O)'
_chemical_formula_moiety         'Cr2 O9 Th'
_chemical_formula_sum            'Cr2 O9 Th'
_chemical_formula_weight         480.04
_chemical_name_common            'thorium chromate monohydrate'
_chemical_name_systematic
;
Thorium chromate monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.9824(6)
_cell_length_b                   11.6668(6)
_cell_length_c                   22.4586(12)
_cell_measurement_reflns_used    3378
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.81
_cell_volume                     2877.6(3)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27721
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.604
_exptl_absorpt_correction_T_max  0.1238
_exptl_absorpt_correction_T_min  0.1163
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXL97; Sheldrick, 1997)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    4.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'distorted octahedron'
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.284
_refine_diff_density_min         -1.092
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0198P)^2^+22.6366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                3378
_reflns_number_total             3581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2089.cif
_cod_data_source_block           I
_cod_database_code               2211605
_cod_database_fobs_code          2211605