Interplay of Condensation and Chelation in Binary and Ternary Th(IV) Systems.
Unruh, Daniel K.; de Groot, Joshua; Fairley, Melissa; Libo, Anna; Miller, Samuel; Forbes, Tori Z.; Inorganic chemistry 54 (2015) 1395–1404; doi:10.1021/ic502313y

data_4342034
_publ_section_title
;
 Interplay of Condensation and Chelation in Binary and Ternary Th(IV)
 Systems.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1395
_journal_page_last               1404
_journal_paper_doi               10.1021/ic502313y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C24 H32 Al8 N4 O50 Th2'
_chemical_formula_weight         1856.46
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_secondary   difmap
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_audit_creation_method           'WinGX routine CIF_UPDATE'
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_cell_angle_gamma                67.436(2)
_cell_formula_units_Z            2
_cell_length_a                   15.7617(12)
_cell_length_b                   17.4826(12)
_cell_length_c                   20.0679(11)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.41
_cell_volume                     5023.1(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            78117
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_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_T_max  0.7262
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                14343
_reflns_number_total             17549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502313y_si_004.cif
_cod_data_source_block           Th2Al8heidi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4342033--4342037.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342034