A Family of Uranyl Coordination Polymers Containing O-Donor Dicarboxylates and Trispyridyltriazine Guests
Thangavelu, Sonia G.; Cahill, Christopher L.; Crystal Growth & Design 16 (2016) 42–; doi:10.1021/acs.cgd.5b00778

data_4513705
_publ_section_title
;
 A Family of Uranyl Coordination Polymers Containing O-Donor
 Dicarboxylates and Trispyridyltriazine Guests
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              42
_journal_paper_doi               10.1021/acs.cgd.5b00778
_journal_volume                  16
_journal_year                    2016
_chemical_formula_moiety         'C40 H24 N7 Na O9 U'
_chemical_formula_sum            'C40 H24 N7 Na O9 U'
_chemical_formula_weight         1007.68
_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
_cell_angle_alpha                99.1790(10)
_cell_angle_beta                 101.2040(10)
_cell_angle_gamma                106.3880(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3441(4)
_cell_length_b                   13.2595(5)
_cell_length_c                   16.5534(6)
_cell_measurement_reflns_used    10401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.421
_cell_measurement_theta_min      1.644
_cell_volume                     1879.38(13)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
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_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WINGX, (Farrugia, 2013)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_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  0.0208
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.913
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_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.423
_diffrn_reflns_theta_min         1.644
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX CCD'
_exptl_absorpt_coefficient_mu    4.397
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.2790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9401
_reflns_number_total             10401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00778_si_002.cif
_cod_data_source_block           comopund4
_cod_depositor_comments
'Adding full bibliography for 4513702--4513705.cif.'
_cod_database_code               4513705
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.594
_shelxl_version_number           2013-4
_shelx_res_checksum              98986
_shelx_hkl_checksum              19473