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_4508831
_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         'C8 H12 O6 U'
_chemical_formula_sum            'C8 H12 O6 U'
_chemical_formula_weight         442.21
_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                77.470(2)
_cell_angle_beta                 81.865(2)
_cell_angle_gamma                85.993(2)
_cell_formula_units_Z            1
_cell_length_a                   4.4142(4)
_cell_length_b                   5.5480(6)
_cell_length_c                   10.7180(12)
_cell_measurement_temperature    298(2)
_cell_volume                     253.45(5)
_computing_cell_refinement       'SAINTPLUS (BrukerAXS, 1998)'
_computing_data_collection       'SMART (BrukerAXS, 1998)'
_computing_data_reduction        'SAINTPLUS (BrukerAXS, 1998)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2177
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    16.017
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.257
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                1250
_reflns_number_total             1250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060329hsup1.cif
_cod_data_source_block           2
_cod_database_code               4508831