Λ~<small>L~</small>-(<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) sesquihydrate
Takashi Aridomi; Asako Igashira-Kamiyama; Tatsuya Kawamoto; Takumi Konno; Acta Crystallographica Section E 62 (2006) m1838–m1840; doi:10.1107/S1600536806026626

data_2209900
_publ_section_title
;\L~<small>L~</small>-(<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) sesquihydrate
;
_journal_coeditor_code           IS2061
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1838
_journal_page_last               m1840
_journal_paper_doi               10.1107/S1600536806026626
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C3 H6 N O2 S) (C2 H8 N2)2] (Cl O4)2, 1.5H2 O'
_chemical_formula_moiety         ' C7 H22 Co N5 O2 S 2+, 2Cl O4 -, 1.5H2 O'
_chemical_formula_sum            'C7 H25 Cl2 Co N5 O11.5 S'
_chemical_formula_weight         525.22
_chemical_name_systematic
;
\L~L~-(L-Cysteinato-\k^2^N,S)bis(ethylenediamine-
\k^2^N,N')cobalt(III) bis(perchlorate) sesquihydrate
;
_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'
_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                 90.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.297(5)
_cell_length_b                   17.069(3)
_cell_length_c                   13.957(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.4
_cell_volume                     1976.4(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.1395
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6307
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        5.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.812
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         5943
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.065P)^2^+0.3906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                3031
_reflns_number_total             5943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2061.cif
_cod_data_source_block           I
_cod_original_cell_volume        1976.5(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C7 H25 Cl2 Co1 N5 O11.5 S1'
_cod_database_code               2209900
_cod_database_fobs_code          2209900