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_4500829
_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         'C14 H8 Ba F2 O16 P2 U2'
_chemical_formula_sum            'C14 H8 Ba F2 O16 P2 U2'
_chemical_formula_weight         1145.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   8.2956(8)
_cell_length_b                   12.9202(13)
_cell_length_c                   23.109(2)
_cell_measurement_reflns_used    7639
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.92
_cell_volume                     2476.8(4)
_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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19800
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    14.835
_exptl_absorpt_correction_T_max  0.3048
_exptl_absorpt_correction_T_min  0.2114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+26.7447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                1523
_reflns_number_total             1853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200337w_si_002.cif
_cod_data_source_block           abs
_cod_original_cell_volume        2476.9(4)
_cod_database_code               4500829