Structures of three <i>cis</i>-β~1~ and three <i>cis</i>-β~2~ isomers of [Co(trien)(aminoacidato)]^2+^ complexes
Cai, Jiwen; Hu, Xiaopeng; Feng, Xiaolong; Ji, Liangnian; Bernal, Ivan; Acta Crystallographica Section B 57 (2001) 45–53; doi:10.1107/S0108768100013896

data_2103547
_publ_section_title
;
 Structures of three <i>cis</i>-\b~1~ and three <i>cis</i>-\b~2~
 isomers of [Co(trien)(aminoacidato)]^2+^ complexes
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              45
_journal_page_last               53
_journal_paper_doi               10.1107/S0108768100013896
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C11 H28 Co1 N5 O2 2+, 2(Cl1 O4 1-)'
_chemical_formula_sum            'C11 H28 Cl2 Co N5 O10'
_chemical_formula_weight         520.21
_chemical_name_common            '[Co(trien)(L-val)](ClO4)2'
_chemical_name_systematic
;
 (L-valinato)-(triethylenetetramine)-cobalt(III) diperchlorate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9877(7)
_cell_length_b                   8.8829(7)
_cell_length_c                   12.8157(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1002.35(14)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998a)'
_computing_data_collection       'Bruker SMART (Bruker, 1998a)'
_computing_data_reduction        'Bruker SAINT+ & SHELXTL(Bruker, 1999 & 1998b)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0220
_diffrn_reflns_av_sigmaI/netI    .0226
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6012
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  .7724
_exptl_absorpt_correction_T_min  .7178
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .23
_refine_diff_density_max         .680
_refine_diff_density_min         -.395
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          .0463
_refine_ls_R_factor_gt           .0446
_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^)+(0.0821P)^2^+0.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1230
_reflns_number_gt                3672
_reflns_number_total             3835
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm0032.cif
_cod_data_source_block           2
_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'
_cod_database_code               2103547