Δ~L~-(<small>L</small>-Cysteinato-κ^2^<i>N</i>,<i>S</i>)bis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')cobalt(III) bis(perchlorate) monohydrate
Takashi Aridomi; Takumi Konno; Acta Crystallographica Section E 62 (2006) m3554–m3556; doi:10.1107/S1600536806050033

data_2211552
_publ_section_title
;\D~L~-(<small>L</small>-Cysteinato-\k^2^<i>N</i>,<i>S</i>)bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
 bis(perchlorate) monohydrate
;
_journal_coeditor_code           NG2163
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3554
_journal_page_last               m3556
_journal_paper_doi               10.1107/S1600536806050033
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C3 H6 N O2 S) (C2 H8 N2)2] (Cl O4)2, H2 O'
_chemical_formula_moiety         ' C7 H22 Co N5 O2 S 2+, 2(Cl O4 -), H2 O'
_chemical_formula_sum            'C7 H24 Cl2 Co N5 O11 S'
_chemical_formula_weight         516.21
_chemical_name_systematic
;
\D~L~-(L-Cysteinato-\k^2^N,S)bis(ethylenediamine-\k^2^N,N')cobalt(III)
bis(perchlorate) monohydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.987(4)
_cell_length_b                   16.926(6)
_cell_length_c                   9.209(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.5
_cell_volume                     1868.4(11)
_computing_cell_refinement       WinAFC
_computing_data_collection       'WinAFC (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6218
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        1.03
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.6664
_exptl_absorpt_correction_T_min  0.4913
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.770
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   -0.004(12)
_refine_ls_extinction_coef       0.0237(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.6912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                5056
_reflns_number_total             5431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2163.cif
_cod_data_source_block           I
_cod_original_cell_volume        1868.5(12)
_cod_original_formula_sum        'C7 H24 Cl2 Co1 N5 O11 S1'
_cod_database_code               2211552
_cod_database_fobs_code          2211552