[Tris(2-aminoethyl)amine-κ^4^<i>N</i>]chloro(dimethyl sulfoxide-<i>O</i>)cobalt(III) diperchlorate
Hu, Xiaopeng; Feng, Xiaolong; Cai, Jiwen; Ji, Liangnian; Acta Crystallographica Section C 56 (2000) e388–e389; doi:10.1107/S0108270100011069

data_2011349
_publ_section_title
;
 [Tris(2-aminoethyl)amine-\k^4^<i>N</i>]chloro(dimethyl
 sulfoxide-<i>O</i>)cobalt(III) diperchlorate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e388
_journal_page_last               e389
_journal_paper_doi               10.1107/S0108270100011069
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co Cl (C6 H18 N4) (C2 H6 O S)] (Cl O4)2'
_chemical_formula_moiety         'C8 H24 Co N4 Cl O S, Cl2 O8'
_chemical_formula_sum            'C8 H24 Cl3 Co N4 O9 S'
_chemical_formula_weight         517.65
_chemical_name_common            '[Co(tren)(dmso)Cl](ClO~4~)~2~'
_chemical_name_systematic
;
chloro tris-(2-aminoethyl)amine (dimethyl sulfoxide-O)- cobalt (III)
perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0177(10)
_cell_length_b                   15.7193(8)
_cell_length_c                   12.9074(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.66
_cell_volume                     3953.6(4)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .0347
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23159
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  .814
_exptl_absorpt_correction_T_min  .674
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .15
_refine_diff_density_max         .988
_refine_diff_density_min         -.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0977P)^2^+1.2289P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .130
_reflns_number_gt                6484
_reflns_number_total             8616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0349.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011349
_cod_database_fobs_code          2011349