A chiral uranyl-Kemp's tricarboxylate cubic framework: structure-directing effect of counterions with three-fold rotational symmetry.
Thuéry, Pierre; Harrowfield, Jack; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11021–11024; doi:10.1039/d1dt02232f

data_7707950
_publ_section_title
;
 A chiral uranyl-Kemp's tricarboxylate cubic framework:
 structure-directing effect of counterions with three-fold rotational
 symmetry.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11021
_journal_page_last               11024
_journal_paper_doi               10.1039/d1dt02232f
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C31 H33 O8 P U'
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_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-23 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   14.2093(8)
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_cell_measurement_reflns_used    9664
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.2058
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_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
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_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa diffractometer'
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            106653
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_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'microfocus sealed X-ray tube'
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_diffrn_source_type              'Incoatec I\ms 70 W'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent intense yellow'
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.079
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_refine_diff_density_max         0.496
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_refine_ls_abs_structure_details
;
Determined from Flack parameter value.
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0099
_refine_ls_R_factor_gt           0.0099
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0101P)^2^+1.6022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0253
_refine_ls_wR_factor_ref         0.0253
_reflns_number_gt                2923
_reflns_number_total             2929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02232f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707950.cif.
;
_cod_original_cell_volume        2868.9(5)
_cod_database_code               7707950
_shelx_res_checksum              19800
_shelx_hkl_checksum              68275