Incorporation of cu(2+) ions into nanotubular uranyl diphosphonates.
Adelani, Pius O.; Cook, Nathaniel D.; Babo, Jean-Marie; Burns, Peter C.; Inorganic chemistry 53 (2014) 4169–4176; doi:10.1021/ic500220d

data_4338063
_publ_section_title
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 Incorporation of cu(2+) ions into nanotubular uranyl diphosphonates.
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_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4169
_journal_page_last               4176
_journal_paper_doi               10.1021/ic500220d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C28 H19 Cu F N2 O17 P4 U2, 3(O)'
_chemical_formula_sum            'C28 H19 Cu F N2 O20 P4 U2'
_chemical_formula_weight         1385.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.926(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.608(3)
_cell_length_b                   9.9149(14)
_cell_length_c                   19.979(3)
_cell_measurement_reflns_used    3280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.33
_cell_volume                     3677.4(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27388
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.626
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.031
_refine_diff_density_max         2.172
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.466
_refine_ls_extinction_coef       0.00058(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   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8342
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                5992
_reflns_number_total             8342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500220d_si_002.cif
_cod_data_source_block           p21c
_cod_depositor_comments
'Adding full bibliography for 4338061--4338063.cif.'
_cod_original_cell_volume        3677.5(9)
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_database_code               4338063