Crystal Engineering with the Uranyl Cation I. Aliphatic Carboxylate Coordination Polymers: Synthesis, Crystal Structures, and Fluorescent Properties
Borkowski, Lauren A.; Cahill, Christopher L.; Crystal Growth & Design 6 (2006) 2241–; doi:10.1021/cg060329h

data_4508833
_publ_section_title
;
 Crystal Engineering with the Uranyl Cation I. Aliphatic Carboxylate
 Coordination Polymers:&#x2009; Synthesis, Crystal Structures, and
 Fluorescent Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2241
_journal_paper_doi               10.1021/cg060329h
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C20 H32 O12 U2, C10 H16 O6 U'
_chemical_formula_sum            'C30 H48 O18 U3'
_chemical_formula_weight         1410.77
_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                94.875(3)
_cell_angle_beta                 101.270(3)
_cell_angle_gamma                94.909(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4982(12)
_cell_length_b                   14.0112(19)
_cell_length_c                   15.3757(19)
_cell_measurement_temperature    100(2)
_cell_volume                     1988.5(4)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.0987
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30139
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    12.256
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.641
_refine_diff_density_min         -3.115
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         6998
_refine_ls_number_restraints     3184
_refine_ls_restrained_S_all      1.492
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0020P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                4551
_reflns_number_total             6998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060329hsup1.cif
_cod_data_source_block           4
_cod_database_code               4508833