Structures of Dimeric Hydrolysis Products of Thorium
Richard E. Wilson; S. Skanthakumar; Ginger Sigmon; Peter C. Burns; L. Soderholm; Inorganic Chemistry 46 (2007) 2368–2372; doi:10.1021/ic0617691

data_4307234
_publ_contact_author_address
;Chemistry Division 
Argonne National Laboratory
9700 South Cass Avenue
Argonne, Illinois 60302
;
_publ_contact_author_email       ls@anl.gov
_publ_contact_author_name        'L. Soderholm'
_publ_contact_author_phone       630-252-4364
_publ_section_title
;
 Structures of Dimeric Hydrolysis Products of Thorium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2368
_journal_page_last               2372
_journal_paper_doi               10.1021/ic0617691
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'H18 N6 O26 Th2'
_chemical_formula_weight         982.28
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9256(3)
_cell_length_b                   7.2067(4)
_cell_length_c                   21.5023(11)
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    298
_cell_measurement_theta_max      33.68
_cell_measurement_theta_min      2.98
_cell_volume                     1066.55(9)
_computing_cell_refinement       'APEX II, SAINT+ (Bruker, 2004)'
_computing_data_collection       'APEX II (Bruker, 2004)'
_computing_data_reduction        'SAINT+ (Bruker, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '0.3 wide w/exposures'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18949
_diffrn_reflns_theta_full        33.68
_diffrn_reflns_theta_max         33.68
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    14.059
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0292P)^2^+0.6439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                3257
_reflns_number_total             4037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0617691si20060918_012949_3.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-21
;
_cod_database_code               4307234