Syntheses, Structures, Magnetic Properties, and X-ray Absorption Spectra of Carnotite-type Uranyl Chromium(V) Oxides: A[(UO2)2Cr2O8](H2O)n(A = K2, Rb2, Cs2, Mg;n= 0, 4)
Locock, A. J.; Skanthakumar, S.; Burns, P. C.; Soderholm, L.; Chemistry of Materials 16 (2004) 1384–; doi:10.1021/cm030639c

data_4001608
_publ_section_title
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 Syntheses, Structures, Magnetic Properties, and X-ray Absorption Spectra
 of Carnotite-type Uranyl Chromium(V) Oxides:&#x00A0;
 A[(UO2)2Cr2O8](H2O)n(A = K2, Rb2, Cs2, Mg;n= 0, 4)
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_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1384
_journal_paper_doi               10.1021/cm030639c
_journal_volume                  16
_journal_year                    2004
_chemical_formula_moiety         'Cr2 H8 Mg O16 U2'
_chemical_formula_sum            'Cr2 H8 Mg O16 U2'
_chemical_formula_weight         868.43
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5825(19)
_cell_length_b                   15.134(3)
_cell_length_c                   8.1425(14)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.49
_cell_measurement_theta_min      2.69
_cell_volume                     1304.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  MoK\a
_diffrn_reflns_av_R_equivalents  0.2007
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24508
_diffrn_reflns_theta_full        34.49
_diffrn_reflns_theta_max         34.49
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    26.518
_exptl_absorpt_correction_T_max  0.2885
_exptl_absorpt_correction_T_min  0.2122
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Bruker XPREP'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_id                MgUCr
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.005
_refine_diff_density_max         6.95
_refine_diff_density_min         -4.734
_refine_ls_extinction_coef       0.00062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                1025
_reflns_number_total             2819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm030639c_s.cif
_cod_data_source_block           (4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1304.0(4)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4001608