Uranyl oxide hydrate frameworks with lanthanide ions.
Lu, Kimbal T.; Zhang, Yingjie; Aughterson, Robert D.; Zheng, Rongkun; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15854–15863; doi:10.1039/d0dt02944k

data_7706278
_publ_section_title
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 Uranyl oxide hydrate frameworks with lanthanide ions.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15854
_journal_page_last               15863
_journal_paper_doi               10.1039/d0dt02944k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Gd O21.5 U5.5, 0.5(O)'
_chemical_formula_sum            'Gd O22 U5.5'
_chemical_formula_weight         1818.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_audit_creation_date             2020-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-08-07 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.624(2)
_cell_length_b                   20.972(4)
_cell_length_c                   14.181(3)
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      1.943
_cell_volume                     3457.0(12)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71089
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.943
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    55.230
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.2692
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1542 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.6196.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.988
_exptl_crystal_description       needles
_exptl_crystal_F_000             5968
_exptl_crystal_size_max          0.008
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.003
_refine_diff_density_max         9.829
_refine_diff_density_min         -4.234
_refine_diff_density_rms         0.749
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3047
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0605P)^2^+459.9814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2999
_reflns_number_total             3047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02944k2.cif
_cod_data_source_block           c2221_a_CCDC1
_cod_original_cell_volume        3457.1(12)
_cod_original_formula_sum        'Gd O22 U5.50'
_cod_database_code               7706278
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.49(4)
 0.51(4)
2. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2) = Uanis(O3) = Uanis(O4) = Uanis(O5) = Uanis(O6) =
Uanis(O7) = Uanis(O8) = Uanis(O9) = Uanis(O10) = Uanis(O11) = Uanis(O12) =
Uanis(O13) = Uanis(O14) = Uanis(O15) = Uanis(O16) = Uanis(O17) = Uanis(O18) =
Uanis(O19) = Uanis(O20) = Uanis(O21) = Uanis(O22)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Gd1(0.65) Gd2(0.35)
;
_shelx_res_checksum              39770
_olex2_submission_special_instructions 'No special instructions were received'