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_4311330
_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         'C66 H80 Cl6 N6 O2 Zn3 '
_chemical_formula_sum            'C66 H80 Cl6 N6 O2 Zn3'
_chemical_formula_weight         1398.26
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.74(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.541(8)
_cell_length_b                   9.380(4)
_cell_length_c                   22.990(9)
_cell_measurement_reflns_used    17753
_cell_measurement_temperature    161.1
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.1
_cell_volume                     3886(3)
_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    SAPI91
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9908
_diffrn_measured_fraction_theta_max 0.9908
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32997
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1452.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.68
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       230(97)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5178
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0280
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^) + 0.3000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                3816
_reflns_number_total             8697
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049468jsi20040426_042522_4.cif
_cod_data_source_block           '_([ZnII3(L)2Cl6]_2H2O)n'
_cod_original_cell_volume        3886(2)
_cod_original_formula_sum        'C66 H80 Cl6 N6 O2 Zn3 '
_cod_database_code               4311330