Tris{<i>N</i>-[(anthracen-9-yl)methyleneamino]thioureato}cobalt(III) tetrahydrate
Zhao, Jianying; Zhang, Yu; Acta Crystallographica Section E 64 (2008) m1355–m1356; doi:10.1107/S1600536808031425

data_2219964
_publ_section_title
;
 Tris{<i>N</i>-[(anthracen-9-yl)methyleneamino]thioureato}cobalt(III)
 tetrahydrate
;
_journal_coeditor_code           PV2097
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1355
_journal_page_last               m1356
_journal_paper_doi               10.1107/S1600536808031425
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C16 H12 N3 S)3] , 4H2 O'
_chemical_formula_moiety         'C48 H36 Co N9 S3 , 4H2 O'
_chemical_formula_sum            'C48 H44 Co N9 O4 S3'
_chemical_formula_weight         966.03
_chemical_name_systematic
;
Tris{N-[(anthracen-9-yl)methyleneamino]thioureato}cobalt(III) tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                91.315(7)
_cell_angle_beta                 99.920(6)
_cell_angle_gamma                93.972(6)
_cell_formula_units_Z            2
_cell_length_a                   9.8907(19)
_cell_length_b                   17.073(3)
_cell_length_c                   17.511(4)
_cell_measurement_reflns_used    5672
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.11
_cell_volume                     2903.9(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36568
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.9163
_exptl_absorpt_correction_T_min  0.8856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.919
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         11268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0616P)^2^+1.0884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                8244
_reflns_number_total             11268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2097.cif
_cod_data_source_block           I
_cod_database_code               2219964
_cod_database_fobs_code          2219964