Tetrachlorobis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-<i>N</i>,<i>N</i>')thorium(IV)
Rabinovich, D.; Schimek, G. L.; Pennington, W. T.; Nielsen, J. B.; Abney, K. D.; Acta Crystallographica Section C 53 (1997) 191–193; doi:10.1107/S0108270196012796

data_2005911
_publ_contact_author
;
        Dr. George L. Schimek
        379 H.L. Hunter Chem. Lab.
        Clemson University
        Clemson, South Carolina 29634-1905
        USA
;
_publ_section_title
Tetrachlorobis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-<i>N</i>,<i>N</i>')thorium(IV)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              191
_journal_page_last               193
_journal_paper_doi               10.1107/S0108270196012796
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Th1 Cl4 (C6 H16 N2)2]'
_chemical_formula_sum            'C12 H32 Cl4 N4 Th'
_chemical_formula_weight         606.3
_chemical_name_systematic
Bis[1,2-bis(dimethylamino)ethane]tetrachlorothorium(IV)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'International Tables (Cromer & Waber, 1974)'
_audit_creation_method           'manual editting of form.cif'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.098(3)
_cell_length_b                   13.211(3)
_cell_length_c                   12.578(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    150
_cell_measurement_theta_max      13.96
_cell_measurement_theta_min      10.30
_cell_volume                     2176.5(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN  (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4403
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.342
_exptl_absorpt_correction_T_max  0.598
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.75
_refine_diff_density_min         -2.29
_refine_ls_extinction_coef       0.000131(8)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_hydrogen_treatment
'H atoms riding, overall U for H atoms refined: 0.078(7)\%A^2^'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0360
_refine_ls_wR_factor_obs         0.0356
_reflns_number_observed          3586
_reflns_number_total             3828
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bk1289.cif
_cod_data_source_block           globalBD0625
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.008F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H32 N4 Cl4 Th1'
_cod_database_code               2005911