Aquabis(1,3-diphenylpropane-1,3-dionato-<i>O,O</i>')dioxouranium(VI) benzo-15-crown-5
K. Rajagopal; R. V. Krishnakumar; M. Subha Nandhini; S. Kannan; S. Natarajan; Acta Crystallographica Section E 58 (2002) m316–m318; doi:10.1107/S1600536802009352

data_2201699
_publ_section_title
;
 Aquabis(1,3-diphenylpropane-1,3-dionato-<i>O,O</i>')dioxouranium(VI)
 benzo-15-crown-5
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m316
_journal_page_last               m318
_journal_paper_doi               10.1107/S1600536802009352
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[U O2 (C15 H11 O2)2 (H2 O)], C14 H20 O5'
_chemical_formula_moiety         'C30 H24 O7 U, C14 H20 O5'
_chemical_formula_sum            'C44 H44 O12 U'
_chemical_formula_weight         1002.82
_chemical_name_systematic
;
Bis(1,3-diphenylpropane-1,3-dionato-O,O')(aqua)(benzo-15-crown-5)
dioxo-uranium(VI)
;
_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
_cell_angle_alpha                73.59(2)
_cell_angle_beta                 81.20(2)
_cell_angle_gamma                81.890(10)
_cell_formula_units_Z            2
_cell_length_a                   9.210(2)
_cell_length_b                   12.121(2)
_cell_length_c                   19.374(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     2039.3(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7623
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.04
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.12
_refine_diff_density_min         -1.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0215P)^2^+3.7856P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                5830
_reflns_number_total             7136
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            ya6099.cif
_cod_data_source_block           I
_cod_original_cell_volume        2039.5(11)
_cod_database_code               2201699
_cod_database_fobs_code          2201699