Metal‒organic hybrids involving the [UO2Cl3(NO3)]2− tecton and the role of halogen polarizability
Andrews, Michael B.; Cahill, Christopher L.; CrystEngComm 15 (2013) 3082–; doi:10.1039/c2ce26561c

data_7209520
_publ_section_title
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 Metal--organic hybrids involving the [UO2Cl3(NO3)]2&#x2212; tecton and
 the role of halogen polarizability
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3082
_journal_paper_doi               10.1039/c2ce26561c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C15 H15 Cl3 I3 N5 O8 U'
_chemical_formula_weight         1118.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.019(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9797(5)
_cell_length_b                   25.0428(17)
_cell_length_c                   14.7303(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2868.0(3)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2008)'
_computing_data_collection       'APEX II (Bruker AXS, 2008)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2008)'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97(Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.890
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21260
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    9.214
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2624
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.776
_refine_diff_density_min         -4.857
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                4925
_reflns_number_total             6625
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce26561c.txt
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p21/c
_cod_original_formula_sum        'C7.50 H7.50 Cl1.50 I1.50 N2.50 O4 U0.50'
_cod_database_code               7209520