Metal-organic frameworks based on uranyl and phosphonate ligands
Monteiro, Bernardo; Fernandes, José A.; Pereira, Cláudia C. L.; Vilela, Sérgio M. F.; Tomé, João P. C.; Marçalo, Joaquim; Almeida Paz, Filipe A.; Acta Crystallographica Section B 70 (2014) 28–36; doi:10.1107/S2052520613034781

data_2105759
_publ_section_title
;
 Metal-organic frameworks based on uranyl and phosphonate ligands
;
_journal_coeditor_code           BI5030
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              28
_journal_page_last               36
_journal_paper_doi               10.1107/S2052520613034781
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C9 H14 O13 P3 U1.50, 7(H2 O)'
_chemical_formula_sum            'C9 H28 O20 P3 U1.5'
_chemical_formula_weight         906.27
_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                95.219(2)
_cell_angle_beta                 106.752(2)
_cell_angle_gamma                96.980(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7982(3)
_cell_length_b                   11.8876(4)
_cell_length_c                   12.6446(4)
_cell_measurement_reflns_used    54948
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.26
_cell_volume                     1245.89(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX-II'
_diffrn_measurement_method       '\w and \f 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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54948
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.025
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0095P)^2^+3.2581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                4004
_reflns_number_total             4560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi5030sup1.cif
_cod_data_source_block           III
_cod_original_formula_sum        'C9 H28 O20 P3 U1.50'
_cod_database_code               2105759
_cod_database_fobs_code          2105759