Crystal structure of bis(4-chloro-2-((3-dimethylaminopropylimino)- methyl)phenolato)thiocyanato-cobalt(III) perchlorate hemihydrate, [Co(C~12~H~16~ClN~2~O)(C~12~H~17~ClN~2~O)(NCS)][ClO~4~] · 0.5H~2~O
Wang, L.-H.; Li, L.-Z.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 122–124; doi:

data_8102106
_publ_section_title
;
Crystal structure of bis(4-chloro-2-((3-dimethylaminopropylimino)-
methyl)phenolato)thiocyanato-cobalt(III) perchlorate hemihydrate, 
[Co(C~12~H~16~ClN~2~O)(C~12~H~17~ClN~2~O)(NCS)][ClO~4~] &#x00B7; 0.5H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              122
_journal_page_last               124
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C25 H33 Cl2 Co N5 O2 S, Cl O4, 0.5(H2 O)'
_chemical_formula_structural
'[Co(C12H16ClN2O)(C12H17ClN2O)(NCS)][ClO4] &#x00B7; 0.5H2O'
_chemical_formula_sum            'C25 H34 Cl3 Co N5 O6.5 S'
_chemical_formula_weight         705.91
_chemical_name_systematic
; 
bis(4-chloro-2-((3-dimethylaminopropylimino)methyl)phenolato)thiocyanato-
cobalt(III) perchlorate hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.770(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.073(1)
_cell_length_b                   33.072(4)
_cell_length_c                   13.141(2)
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.4
_cell_volume                     3476.3(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24726
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.8454
_exptl_absorpt_correction_T_min  0.8074
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0950
_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^)+(0.1092P)^2^+6.0799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                4038
_reflns_number_total             6267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1985.cff
_cod_data_source_block           wang
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102106