Syntheses, Structures, and Ion-Exchange Properties of the Three-Dimensional Framework Uranyl Gallium Phosphates, Cs4[(UO2)2(GaOH)2(PO4)4]·H2O and Cs[UO2Ga(PO4)2]
Shvareva, Tatiana Y.; Sullens, Tyler A.; Shehee, Thomas C.; Albrecht-Schmitt, Thomas E.; Inorganic Chemistry 44 (2005) 300–305; doi:10.1021/ic048638p

data_4308369
_publ_section_title
;
 Syntheses, Structures, and Ion-Exchange Properties of the Three-Dimensional
 Framework Uranyl Gallium Phosphates, Cs4[(UO2)2(GaOH)2(PO4)4]&#x00B7;H2O and
 Cs[UO2Ga(PO4)2]
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              300
_journal_page_last               305
_journal_paper_doi               10.1021/ic048638p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cs Ga O10 P2 U'
_chemical_formula_weight         662.60
_chemical_name_common            'Cesium Uranyl Gallium Phosphate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.6420(10)
_cell_angle_beta                 70.5630(10)
_cell_angle_gamma                84.003(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7765(6)
_cell_length_b                   8.5043(7)
_cell_length_c                   8.9115(7)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.61
_cell_volume                     509.96(7)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5181
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.365
_exptl_absorpt_correction_T_max  0.61311
_exptl_absorpt_correction_T_min  0.27112
_exptl_absorpt_correction_type   'analytical, multiscan'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.0420
_exptl_crystal_size_mid          0.0150
_exptl_crystal_size_min          0.0100
_refine_diff_density_max         2.346
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0274P)^2^+8.4775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                2250
_reflns_number_total             2495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048638psi20040929_015933_2.cif
_cod_data_source_block           UGaP-2
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' 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 
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_cod_database_code               4308369