Supramolecular and Coordination Polymer Complexes Supported by a Tripodal Tripyridine Ligand Containing a 1,3,5-Triethylbenzene Spacer
Hiromi Ohi; Yoshimitsu Tachi; Shinobu Itoh; Inorganic Chemistry 43 (2004) 4561–4563; doi:10.1021/ic049468j

data_4311329
_publ_section_title
;
 Supramolecular and Coordination Polymer Complexes Supported by a Tripodal
 Tripyridine Ligand Containing a 1,3,5-Triethylbenzene Spacer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4561
_journal_page_last               4563
_journal_paper_doi               10.1021/ic049468j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C68 H82 Cl10 Co3 N6 '
_chemical_formula_sum            'C68 H82 Cl10 Co3 N6'
_chemical_formula_weight         1514.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.43(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.122(7)
_cell_length_b                   12.834(5)
_cell_length_c                   26.153(8)
_cell_measurement_reflns_used    12093
_cell_measurement_temperature    161.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     7805(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9964
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38300
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3132.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.54
_refine_diff_density_min         -0.95
_refine_ls_extinction_coef       -199(68)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5368
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0003Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                4068
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049468jsi20040426_042522_3.cif
_cod_data_source_block           '_([CoII3(L)2Cl6]_2CH2Cl2)n'
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Removing duplicate symmetry operations:
    '   +x,   +y,   +z'
 2) Adding symmetry operations that are required by the '-C 2yc' space group:
     -x+1/2,-y+1/2,-z
     -x+1/2,y+1/2,-z+1/2
     -x,-y,-z', '-x,y,-z+1/2
     x+1/2,-y+1/2,z+1/2
     x+1/2,y+1/2,z
     x,-y,z+1/2

 Antanas Vaitkus,
 2017-07-20
;
_cod_original_cell_volume        7804(4)
_cod_original_formula_sum        'C68 H82 Cl10 Co3 N6 '
_cod_database_code               4311329