Layered and Three-Dimensional Framework Cesium and Barium Uranyl Carboxyphenylphosphonates
Adelani, Pius O.; Oliver, Allen G.; Albrecht-Schmitt, Thomas E.; Crystal Growth & Design 11 (2011) 3072–; doi:10.1021/cg200337w

data_4500828
_publ_section_title
;
 Layered and Three-Dimensional Framework Cesium and Barium Uranyl
 Carboxyphenylphosphonates
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3072
_journal_paper_doi               10.1021/cg200337w
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C21 H12 Cs3 O28 P3 U3'
_chemical_formula_sum            'C21 H12 Cs3 O28 P3 U3'
_chemical_formula_weight         1918.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0556(18)
_cell_length_b                   20.5225(16)
_cell_length_c                   11.9563(9)
_cell_measurement_reflns_used    7544
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.51
_cell_volume                     5411.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHEXLTL'
_computing_publication_material  'Bruker SHEXLTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1060
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            56775
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.104
_exptl_absorpt_correction_T_max  0.2705
_exptl_absorpt_correction_T_min  0.2194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.262
_refine_diff_density_min         -2.212
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       0.000065(18)
_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   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                4324
_reflns_number_total             5681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200337w_si_002.cif
_cod_data_source_block           abs
_cod_database_code               4500828