Structural Complexity of Barium Uranyl Arsenates: Synthesis, Structure, and Topology of Ba4[(UO2)2(As2O7)3], Ba3[(UO2)2(AsO4)2(As2O7)], and Ba5Ca[(UO2)8(AsO4)4O8]
Alekseev, Evgeny V.; Krivovichev, Sergey V.; Depmeier, Wulf; Crystal Growth & Design 11 (2011) 3295–; doi:10.1021/cg200592s

data_4501000
_publ_section_title
;
 Structural Complexity of Barium Uranyl Arsenates: Synthesis, Structure,
 and Topology of Ba4[(UO2)2(As2O7)3], Ba3[(UO2)2(AsO4)2(As2O7)], and
 Ba5Ca[(UO2)8(AsO4)4O8]
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3295
_journal_paper_doi               10.1021/cg200592s
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         Ba5Ca[(UO2)8(AsO4)4O8]
_chemical_formula_sum            'As4 Ba5 Ca O40 U8'
_chemical_formula_weight         3570.70
_chemical_melting_point          ?
_chemical_name_common            'barium calcium uranyl arsenate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 116.969(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0730(10)
_cell_length_b                   12.8380(10)
_cell_length_c                   13.4720(10)
_cell_measurement_reflns_used    32446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      0.938
_cell_volume                     1861.0(3)
_computing_cell_refinement       automar
_computing_data_collection       'MAR CONTROL'
_computing_data_reduction        automar
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Mar345 Image Plate'
_diffrn_measurement_method       phi-scan
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32446
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    43.645
_exptl_absorpt_correction_T_max  0.3543
_exptl_absorpt_correction_T_min  0.0339
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    6.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.819
_refine_diff_density_min         -2.617
_refine_diff_density_rms         0.465
_refine_ls_extinction_coef       0.00010(3)
_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   1.333
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.333
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+64.7163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                4062
_reflns_number_total             4234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200592s_si_001.cif
_cod_data_source_block           Ba5Ca[(UO2)8(AsO4)4O8]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4501000