Structure and stability range of a hexanuclear Th(IV)-glycine complex.
Hennig, Christoph; Takao, Shinobu; Takao, Koichiro; Weiss, Stephan; Kraus, Werner; Emmerling, Franziska; Scheinost, Andreas C.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12818–12823; doi:10.1039/c2dt31367g

data_7029949
_publ_section_title
;
 Structure and stability range of a hexanuclear Th(IV)-glycine complex.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12818
_journal_page_last               12823
_journal_paper_doi               10.1039/c2dt31367g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C6 H23 Cl4 N3 O26 Th'
_chemical_formula_weight         921.07
_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                 91.882(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.447(2)
_cell_length_b                   23.764(11)
_cell_length_c                   20.260(9)
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.64
_cell_volume                     2621.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0941
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21140
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.211
_exptl_absorpt_correction_T_max  0.3062
_exptl_absorpt_correction_T_min  0.1971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2001)
Merging R(int) = 0.0956 before correction
Merging R(int) = 0.0728 after correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.717
_refine_diff_density_min         -2.292
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7635
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                5429
_reflns_number_total             7635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31367g.txt
_cod_data_source_block           2_CCDC_873724
_cod_depositor_comments
;
 Marking attached hydrogen atoms after consulting the orginal publication.

 Antanas Vaitkus,
 2016-12-21

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2621(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7029949