A Family of UO22±-5-Nitro-1,3-dicarboxylate Hybrid Materials: Structural Variation As a Function of pH and Structure Directing Species
Cantos, Paula M.; Cahill, Christopher L.; Crystal Growth & Design 14 (2014) 3044–; doi:10.1021/cg500304d

data_4510580
_publ_section_title
;
 A Family of UO22+--5-Nitro-1,3-dicarboxylate Hybrid Materials: Structural
 Variation As a Function of pH and Structure Directing Species
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3044
_journal_paper_doi               10.1021/cg500304d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C44 H42 N6 O32 U3'
_chemical_formula_weight         1880.93
_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                94.8260(10)
_cell_angle_beta                 95.4690(10)
_cell_angle_gamma                112.8780(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5699(3)
_cell_length_b                   11.0566(4)
_cell_length_c                   14.7236(5)
_cell_measurement_reflns_used    21174
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.480
_cell_measurement_theta_min      4.598
_cell_volume                     1416.30(8)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'SMART V5.05 (Bruker-AXS)'
_computing_data_reduction        'SAINT (Bruker-AXS)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013, G. Sheldrick (1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21163
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.245
_diffrn_reflns_theta_min         1.402
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.656
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_description       rod
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.00011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+1.9711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6110
_reflns_number_total             8448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500304d_si_002.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 4510579--4510582.cif.'
_cod_database_code               4510580
_shelxl_version_number           2013-4
_shelx_res_checksum              18104
_shelx_hkl_checksum              17851