Tris(<i>N</i>-ethyl-<i>N</i>-phenyldithiocarbamato-<i>S</i>,<i>S</i>')cobalt(III)
Ondrušová, Darina; Koman, Marian; Jóna, Eugen; Pajtášová, Maria; Glowiak, Tadeus; Acta Crystallographica Section E 57 (2001) m172–m173; doi:10.1107/S1600536801005128

data_2200099
_publ_section_title
Tris(<i>N</i>-ethyl-<i>N</i>-phenyldithiocarbamato-<i>S</i>,<i>S</i>')cobalt(III)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m172
_journal_page_last               m173
_journal_paper_doi               10.1107/S1600536801005128
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C9 H10 N1 S2)3]'
_chemical_formula_moiety         'C27 H30 Co N3 S6'
_chemical_formula_sum            'C27 H30 Co N3 S6'
_chemical_formula_weight         647.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.14(3)
_cell_angle_beta                 103.09(3)
_cell_angle_gamma                92.30(3)
_cell_formula_units_Z            2
_cell_length_a                   10.193(2)
_cell_length_b                   11.159(2)
_cell_length_c                   14.253(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.13
_cell_measurement_theta_min      3.80
_cell_volume                     1515.7(6)
_computing_cell_refinement       'P2~1~ Diffractometer Control Software'
_computing_data_collection
'P2~1~ Diffractometer Control Software (Syntex, 1973)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .765
_diffrn_measured_fraction_theta_max .765
_diffrn_measurement_device_type  'Syntex P21'
_diffrn_measurement_method       \q-2\q
_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  .0819
_diffrn_reflns_av_sigmaI/netI    .1577
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6616
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  .741
_exptl_absorpt_correction_T_min  .544
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .404
_refine_diff_density_min         -.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .856
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .856
_refine_ls_R_factor_all          .1805
_refine_ls_R_factor_gt           .0579
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1151P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1849
_reflns_number_gt                2593
_reflns_number_total             6560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6007.cif
_cod_data_source_block           I
_cod_original_cell_volume        1515.7(5)
_cod_database_code               2200099
_cod_database_fobs_code          2200099