<i>catena</i>-Poly[thorium(IV)-tetrakis(μ~2~-3-carboxyadamantane-1-carboxylato)]: a quadruple helical strand driven by a synergy of coordination and hydrogen bonding
Nazarenko, Olga M.; Rusanova, Julia A.; Krautscheid, Harald; Domasevitch, Konstantin V.; Acta Crystallographica Section C 66 (2010) m276–m279; doi:10.1107/S0108270110034785

data_2017799
_publ_section_title
;
 <i>catena</i>-Poly[thorium(IV)-tetrakis(\m~2~-3-carboxyadamantane-1-carboxylato)]:
 a quadruple helical strand driven by a synergy of coordination and
 hydrogen bonding
;
_journal_coeditor_code           EG3060
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m276
_journal_page_last               m279
_journal_paper_doi               10.1107/S0108270110034785
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Th (C12 H15 O4)4]'
_chemical_formula_moiety         'Th 4+ , 4C12 H15 O4 -'
_chemical_formula_sum            'C48 H60 O16 Th'
_chemical_formula_weight         1125.00
_chemical_name_systematic
;
<i>catena</i>-Poly[thorium(IV)-tetrakis(\m~2~-3-carboxyadamantane-1-
carboxylato)]
;
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8182(9)
_cell_length_b                   16.8182(9)
_cell_length_c                   7.5240(4)
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.42
_cell_volume                     2128.2(2)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.70.01; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6302
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_T_max  0.8138
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.404
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.020(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0186
_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^)+(0.0125P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0356
_reflns_number_gt                2472
_reflns_number_total             2498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3060.cif
_cod_data_source_block           I
_cod_database_code               2017799
_cod_database_fobs_code          2017799