Syntheses of Uranyl Diphosphonate Compounds Using Encapsulated Cations as Structure Directing Agents
Adelani, Pius O.; Albrecht-Schmitt, Thomas E.; Crystal Growth & Design 11 (2011) 4227–; doi:10.1021/cg200872a

data_4501203
_publ_section_title
;
 Syntheses of Uranyl Diphosphonate Compounds Using Encapsulated Cations as
 Structure Directing Agents
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4227
_journal_paper_doi               10.1021/cg200872a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C24 H32 F K O22 P4 U2, 4(O)'
_chemical_formula_sum            'C24 H32 F K O26 P4 U2'
_chemical_formula_weight         1394.54
_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                 93.156(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2545(16)
_cell_length_b                   19.608(3)
_cell_length_c                   20.520(3)
_cell_measurement_reflns_used    2702
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      20.54
_cell_measurement_theta_min      2.24
_cell_volume                     4119.7(11)
_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      103(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  0.1236
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42492
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.203
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELXREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.884
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                4261
_reflns_number_total             6127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200872a_si_001.cif
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4501203