From Layered Structures to Cubic Frameworks: Expanding the Structural Diversity of Uranyl Carboxyphosphonates via the Incorporation of Cobalt
Alsobrook, Andrea N.; Hauser, Brad G.; Hupp, Joseph T.; Alekseev, Evgeny V.; Depmeier, Wulf; Albrecht-Schmitt, Thomas E.; Crystal Growth & Design 11 (2011) 1385–; doi:10.1021/cg101668f

data_4500546
_publ_section_title
;
 From Layered Structures to Cubic Frameworks: Expanding the Structural
 Diversity of Uranyl Carboxyphosphonates via the Incorporation of Cobalt
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1385
_journal_paper_doi               10.1021/cg101668f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C4 H4 Co0.50 O35.67 P2 U6'
_chemical_formula_sum            'C4 H4 Co0.5 O35.67 P2 U6'
_chemical_formula_weight         2142.34
_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                 92.6470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1148(5)
_cell_length_b                   15.6485(7)
_cell_length_c                   18.8376(8)
_cell_measurement_reflns_used    6036
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      1.69
_cell_volume                     3272.9(2)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 2000)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       '0.3 /w exposure'
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38380
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    30.044
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.348
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3635
_exptl_crystal_size_max          0.03658
_exptl_crystal_size_mid          0.03557
_exptl_crystal_size_min          0.01792
_refine_diff_density_max         4.257
_refine_diff_density_min         -4.970
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       0.000000(6)
_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   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          3.286
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+122.1296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                6036
_reflns_number_total             7477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101668f_si_002.cif
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H4 Co0.50 O35.67 P2 U6'
_cod_database_code               4500546