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_4500827
_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         'C56 H32 Cs4 O59 P8 U6'
_chemical_formula_sum            'C56 H32 Cs4 O59 P8 U6'
_chemical_formula_weight         3856.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.0190(10)
_cell_angle_beta                 88.3030(10)
_cell_angle_gamma                88.2520(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1905(12)
_cell_length_b                   15.1412(13)
_cell_length_c                   21.4178(18)
_cell_measurement_reflns_used    5982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      3.02
_cell_volume                     4580.7(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41191
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.382
_exptl_absorpt_correction_T_max  0.2807
_exptl_absorpt_correction_T_min  0.2296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.024
_refine_diff_density_max         3.444
_refine_diff_density_min         -3.190
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         14346
_refine_ls_number_restraints     850
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                9693
_reflns_number_total             14346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200337w_si_002.cif
_cod_data_source_block           abs
_cod_database_code               4500827