Construction of a microporous inorganic?organic hybrid compound with uranyl unitsElectronic Supplementary Information (ESI) available: tables of crystal data, figures giving additional views and additional characterization data. See http://www.rsc.org/suppdata/cc/b4/b406019a/
Yu, Zhen-Tao; Liao, Zuo-Lei; Jiang, Yu-Sheng; Li, Guang-Hua; Li, Guo-Dong; Chen, Jie-Sheng; Chemical Communications  (2004) 1814–1815; doi:10.1039/b406019a

data_7111336
_publ_section_title
;
 Construction of a microporous inorganic?organic hybrid compound with
 uranyl unitsElectronic Supplementary Information (ESI) available: tables
 of crystal data, figures giving additional views and additional
 characterization data. See http://www.rsc.org/suppdata/cc/b4/b406019a/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1814
_journal_page_last               1815
_journal_paper_doi               10.1039/b406019a
_journal_year                    2004
_chemical_formula_moiety         'C19 H20 N3 Ni O16 U2.50'
_chemical_formula_sum            'C19 H20 N3 Ni O16 U2.5'
_chemical_formula_weight         1200.17
_chemical_melting_point          ?
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.1470(10)
_cell_angle_beta                 74.0720(10)
_cell_angle_gamma                80.1120(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5466(2)
_cell_length_b                   10.8779(2)
_cell_length_c                   13.4741(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1463.54(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7063
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    14.503
_exptl_absorpt_correction_T_max  0.6486
_exptl_absorpt_correction_T_min  0.1725
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.842
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0641P)^2^+5.1898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                4579
_reflns_number_total             4979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b406019asup1.cif
_cod_data_source_block           B406019A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19 H20 N3 Ni O16 U2.50'
_cod_database_code               7111336