Hydrothermal Synthesis and Structural Characterization of Organically Templated Uranyl Diphosphonate Compounds
Adelani, Pius O.; Oliver, Allen G.; Albrecht-Schmitt, Thomas E.; Crystal Growth & Design 11 (2011) 1966–; doi:10.1021/cg200129g

data_4500702
_publ_section_title
;
 Hydrothermal Synthesis and Structural Characterization of Organically
 Templated Uranyl Diphosphonate Compounds
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1966
_journal_paper_doi               10.1021/cg200129g
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C24 H16 F2 O38 P8 U6, C8 H24 N2, O'
_chemical_formula_sum            'C32 H40 F2 N2 O39 P8 U6'
_chemical_formula_weight         2790.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.9970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2370(5)
_cell_length_b                   20.8524(9)
_cell_length_c                   14.6189(7)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.43
_cell_volume                     3308.8(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32396
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    14.923
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5648
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombus plate'
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.0924
_exptl_crystal_size_mid          0.0390
_exptl_crystal_size_min          0.0343
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7493
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0189P)^2^+6.2400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                6322
_reflns_number_total             7493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200129g_si_001.cif
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4500702