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_2108063
_publ_section_title
;
 Formation of co-racemic uranyl chromate constructed from chiral layers of
 different topology
;
_journal_coeditor_code           BP5092
_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 H40 Cr6 N4 O36 U4'
_chemical_formula_weight         2032.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.878(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.8638(10)
_cell_length_b                   11.1097(13)
_cell_length_c                   11.5441(13)
_cell_measurement_reflns_used    1255
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.86
_cell_volume                     1081.9(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0447
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            51165
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         1.854
_exptl_absorpt_coefficient_mu    16.457
_exptl_absorpt_correction_T_max  0.7843
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_type   multi-scane
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.212
_refine_diff_density_min         -1.807
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.093(9)
_refine_ls_extinction_coef       0.0015(2)
_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   1.109
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+3.1200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                5129
_reflns_number_total             5160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bp5092sup1.cif
_cod_data_source_block           compound_1
_cod_database_code               2108063
_shelx_hkl_checksum              48035
_shelx_res_checksum              72568
_cod_database_fobs_code 2108063