Complexation of uranyl ions by polyphenols. Crystal structures of two linear oligomers and one uranyl ion complex
Thuéry, Pierre; Nierlich, Martine; Asfari, Zouhair; Vicens, Jacques; Journal of the Chemical Society, Dalton Transactions  (2000) 1297–; doi:10.1039/b001083i

data_7009440
_publ_section_title
;
 Complexation of uranyl ions by polyphenols. Crystal structures of two
 linear oligomers and one uranyl ion complex
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1297
_journal_paper_doi               10.1039/b001083i
_journal_year                    2000
_chemical_formula_sum            'C32 H38 N2 O5'
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 123.669(3)
_cell_angle_gamma                90.00
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_cell_length_b                   7.2184(5)
_cell_length_c                   17.9962(7)
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_cell_measurement_temperature    100(2)
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_cell_volume                     2792.8(3)
_computing_cell_refinement       'HKL package (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius, 1997)'
_computing_data_reduction        'HKL package (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector'
_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  0.0266
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_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
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_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.422
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0986P)^2^+6.0410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                1959
_reflns_number_total             2466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001083i.txt
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_cod_original_cell_volume        2793(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009440