Kinetics vs. thermodynamics: a unique crystal transformation from a uranyl peroxo-nanocluster to a nanoclustered uranyl polyborate
Zhang, Yingjie; Bhadbhade, Mohan; Price, Jason R.; Karatchevtseva, Inna; Collison, David; Lumpkin, Gregory R.; RSC Advances 4 (2014) 34244–; doi:10.1039/C4RA06970F

data_7217663
_publ_section_title
;
 Kinetics vs. thermodynamics: a unique crystal transformation from a
 uranyl peroxo-nanocluster to a nanoclustered uranyl polyborate
;
_journal_issue                   65
_journal_name_full               'RSC Advances'
_journal_page_first              34244
_journal_paper_doi               10.1039/C4RA06970F
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety
'B16 O34 U, 7(H2 O), O0.50, O0.50, 6(O), 6(Na)'
_chemical_formula_sum            'B16 H14 Na6 O48 U'
_chemical_formula_weight         1331.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 105.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.736(3)
_cell_length_b                   11.765(2)
_cell_length_c                   23.928(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3989.5(15)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BLU-ICE (McPhillips et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'ADSC Quantum 210r'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.72930
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            62756
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         27.932
_diffrn_reflns_theta_min         1.505
_diffrn_source                   'Synchrotron BM'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light yellow-green'
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_description       plates
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.274
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.00181(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         8728
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+23.5526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8411
_reflns_number_total             8728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra06970f3.cif
_cod_data_source_block           p21onn_disp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               7217663
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.959
_shelxl_version_number           2014-3
_shelx_res_checksum              95379
_shelx_hkl_checksum              62130