Synthetic, structural, and luminescence study of uranyl coordination polymers containing chelating terpyridine and trispyridyltriazine ligands
Thangavelu, Sonia G.; Pope, Simon J. A.; Cahill, Christopher L.; CrystEngComm 17 (2015) 6236–; doi:10.1039/C5CE00984G

data_7221531
_publ_section_title
;
 Synthetic, structural, and luminescence study of uranyl coordination
 polymers containing chelating terpyridine and trispyridyltriazine ligands
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6236
_journal_paper_doi               10.1039/C5CE00984G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C52 H30 Cl2 N12 O16 U2'
_chemical_formula_sum            'C52 H30 Cl2 N12 O16 U2'
_chemical_formula_weight         1625.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-14 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                100.4720(10)
_cell_angle_beta                 91.2190(10)
_cell_angle_gamma                98.4440(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0819(6)
_cell_length_b                   12.6732(10)
_cell_length_c                   13.3764(10)
_cell_measurement_reflns_used    7303
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.453
_cell_measurement_theta_min      1.550
_cell_volume                     1331.01(18)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WINGX (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.453
_diffrn_reflns_theta_min         1.550
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX CCD'
_exptl_absorpt_coefficient_mu    6.260
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5322
_reflns_number_total             7303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00984g2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221528--7221534.cif.
;
_cod_database_code               7221531
_shelx_estimated_absorpt_t_min   0.609
_shelx_estimated_absorpt_t_max   0.625
_shelxl_version_number           2013-4
_shelx_res_checksum              85466