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_2108065
_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            'C2.13 Cr0.8 N0.53 O4.53 U0.53'
_chemical_formula_weight         274.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.427(5)
_cell_angle_gamma                90
_cell_formula_units_Z            15
_cell_length_a                   11.4334(17)
_cell_length_b                   11.5250(13)
_cell_length_c                   18.790(3)
_cell_measurement_reflns_used    2570
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      1.75
_cell_volume                     2473.7(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 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  0.0463
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25245
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.783
_exptl_absorpt_coefficient_mu    14.395
_exptl_absorpt_correction_T_max  0.8412
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_type   multi-scane
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         4.482
_refine_diff_density_min         -3.680
_refine_ls_extinction_coef       0.00013(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   1.018
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+23.9724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                4991
_reflns_number_total             5969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bp5092sup1.cif
_cod_data_source_block           compound_3
_cod_original_formula_sum        'C2.13 Cr0.80 N0.53 O4.53 U0.53'
_cod_database_code               2108065
_shelx_hkl_checksum              52082
_shelx_res_checksum              43022
_cod_database_fobs_code 2108065