A new adamantanecarboxylate coordination polymer: poly[[(μ~3~-adamantane-1,3-dicarboxylato)aquadioxidouranium(VI)] monohydrate]
Rusanova, Julia A.; Rusanov, Eduard B.; Domasevitch, Konstantin V.; Acta Crystallographica Section C 66 (2010) m207–m210; doi:10.1107/S0108270110026065

data_2017744
_publ_section_title
;
 A new adamantanecarboxylate coordination polymer:
 poly[[(\m~3~-adamantane-1,3-dicarboxylato)aquadioxidouranium(VI)]
 monohydrate]
;
_journal_coeditor_code           EG3050
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m207
_journal_page_last               m210
_journal_paper_doi               10.1107/S0108270110026065
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[U (C12 H14 O4) O2 (H2 O)], H2 O'
_chemical_formula_moiety         'C12 H16 O7 U, H2 O'
_chemical_formula_sum            'C12 H18 O8 U'
_chemical_formula_weight         528.29
_chemical_name_systematic
;
poly[[(\m~3~-adamantane-1,3-dicarboxylato)aquadioxidouranium(VI)] monohydrate]
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 116.549(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.254(2)
_cell_length_b                   6.7855(6)
_cell_length_c                   20.2586(16)
_cell_measurement_reflns_used    9431
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      1.88
_cell_volume                     2982.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX2 area-detector diffractometer'
_diffrn_measurement_method       '\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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9437
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.919
_exptl_absorpt_correction_T_max  0.4635
_exptl_absorpt_correction_T_min  0.2639
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0348P)^2^+2.1114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                2525
_reflns_number_total             3151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017744
_cod_database_fobs_code          2017744