<i>trans</i>-(<small>DL</small>-Isoleucinato-<i>N</i>,<i>O</i>)[tris(2-aminoethyl)amine-κ^4^<i>N</i>]cobalt(III) diperchlorate
Cai, Jiwen; Hu, Xiaopeng; Chen, Cai-Hong; Ji, Liang-Nian; Acta Crystallographica Section C 57 (2001) 394–396; doi:10.1107/S0108270101001548

data_2011861
_publ_section_title
;<i>trans</i>-(<small>DL</small>-Isoleucinato-<i>N</i>,<i>O</i>)[tris(2-aminoethyl)amine-\k^4^<i>N</i>]cobalt(III)
 diperchlorate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              394
_journal_page_last               396
_journal_paper_doi               10.1107/S0108270101001548
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C6 H18 N4) (C6 H12 N O2)] , 2Cl O4'
_chemical_formula_moiety         'C12 H30 Co N5 O2 2+, 2(Cl1 O4 1-)'
_chemical_formula_sum            'C12 H30 Cl2 Co N5 O10'
_chemical_formula_weight         534.24
_chemical_name_common            '[Co(tren)(DL-ile)](ClO~4~)~2~'
_chemical_name_systematic
;
trans-(DL-Isoleucinato-N,O)[tris(2-aminoethyl)amine-\k^4^N]cobalt(III)
diperchlorate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.4330(12)
_cell_length_b                   25.266(3)
_cell_length_c                   27.258(4)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.78
_cell_volume                     6496.5(15)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_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           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .049
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36842
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  .947
_exptl_absorpt_correction_T_min  .779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .05
_refine_diff_density_max         .72
_refine_diff_density_min         -.47
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .005(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13232
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .042
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.2357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .125
_reflns_number_gt                10595
_reflns_number_total             13232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1160.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        6496.4(14)
_cod_database_code               2011861
_cod_database_fobs_code          2011861