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_4311328
_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         'C35 H45 Cl2 Cu N3 O '
_chemical_formula_sum            'C35 H45 Cl2 Cu N3 O'
_chemical_formula_weight         658.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.00(8)
_cell_angle_beta                 106.5(1)
_cell_angle_gamma                93.84(8)
_cell_formula_units_Z            2
_cell_length_a                   8.93(2)
_cell_length_b                   12.95(2)
_cell_length_c                   14.98(3)
_cell_measurement_reflns_used    7377
_cell_measurement_temperature    161.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1655(6)
_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    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9904
_diffrn_measured_fraction_theta_max 0.9904
_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  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16179
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             694.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       -58(16)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4944
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 0.5000\s(Fo^2^) + 0.2000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                4907
_reflns_number_total             7536
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic049468jsi20040426_042522_2.cif
_cod_data_source_block           '_([CuII(L)Cl2]_CH3CH2OH)n'
_cod_depositor_comments
;

2020-11-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1316.42
_cod_original_formula_moiety         'C70 H90 Cl4 Cu2 N6 O2 '
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1654(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C70 H90 Cl4 Cu2 N6 O2 '
_cod_database_code               4311328