An uranyl citrate coordination polymer with a 3D open-framework involving uranyl cation-cation interactions
Lhoste, Jérôme; Henry, Natacha; Roussel, Pascal; Loiseau, Thierry; Abraham, Francis; Dalton Transactions 40 (2011) 2422–; doi:10.1039/c0dt01721c

data_7015062
_publ_section_title
;
 An uranyl citrate coordination polymer with a 3D open-framework
 involving uranyl cation-cation interactions
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2422
_journal_paper_doi               10.1039/c0dt01721c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C6 H4 O20 U4, 2(H2 O)'
_chemical_formula_structural     'C6 H4 O20 U4, 2(O)'
_chemical_formula_sum            'C6 H4 O22 U4'
_chemical_formula_weight         1380.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.881(2)
_cell_angle_beta                 86.231(2)
_cell_angle_gamma                81.912(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0495(2)
_cell_length_b                   11.8852(5)
_cell_length_c                   11.9209(4)
_cell_measurement_reflns_used    6704
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.13
_cell_measurement_theta_min      2.25
_cell_volume                     1110.58(7)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.85
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21659
_diffrn_reflns_theta_full        30.95
_diffrn_reflns_theta_max         33.31
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    29.175
_exptl_absorpt_correction_T_max  0.43439
_exptl_absorpt_correction_T_min  0.2116
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'optimized using Stoe X-shape'
_exptl_crystal_colour            yellow-greeen
_exptl_crystal_density_diffrn    4.126
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         4.63
_refine_diff_density_min         -4.56
_refine_ls_extinction_coef       1610(180)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.56
_refine_ls_goodness_of_fit_ref   3.98
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     199
_refine_ls_number_reflns         7369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.0033
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                5262
_reflns_number_total             7369
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            C0DT01721C.TXT
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_database_code               7015062