Formation of co-racemic uranyl chromate constructed from chiral layers of different topology
Siidra, Oleg; Nazarchuk, Evgeny; Bocharov, Sergey; Depmeier, Wulf; Zadoya, Anastasiya; Acta Crystallographica Section B 73 (2017) 101–111; doi:10.1107/S205252061601917X

data_2108066
_publ_section_title
;
 Formation of co-racemic uranyl chromate constructed from chiral layers of
 different topology
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              101
_journal_page_last               111
_journal_paper_doi               10.1107/S205252061601917X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C8 H38 Cr6 N4 O35 U4'
_chemical_formula_weight         2014.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1281(10)
_cell_length_b                   11.1520(10)
_cell_length_c                   32.850(3)
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      1.24
_cell_volume                     4076.7(6)
_computing_cell_refinement
;
APEX2 (Bruker, 20012)
;
_computing_data_collection
;
APEX2 (Bruker, 20012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND, Version 4.2.2
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
;
WinGX, version 2014.1
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\p and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            16152
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.240
_exptl_absorpt_coefficient_mu    17.466
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.994
_refine_diff_density_min         -2.268
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.395(13)
_refine_ls_extinction_coef       0.00012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         8521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+85.6430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                7726
_reflns_number_total             8521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bp5092sup1.cif
_cod_data_source_block           compound_4
_cod_database_code               2108066
_shelx_hkl_checksum              13728
_shelx_res_checksum              32733
_cod_database_fobs_code 2108066