Synthesis, structures and properties of two-dimensional honeycomb and stepwise networks from self-assembly of tripodal ligand 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene with metal salts
Fan, Jian; Sui, Bin; Okamura, Taka-aki; Sun, Wei-Yin; Tang, Wen-Xia; Ueyama, Norikazu; Journal of the Chemical Society, Dalton Transactions  (2002) 3868–3873; doi:10.1039/b202138b

data_7011608
_publ_section_title
;
 Synthesis, structures and properties of two-dimensional honeycomb and
 stepwise networks from self-assembly of tripodal ligand
 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene with metal salts
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3868
_journal_page_last               3873
_journal_paper_doi               10.1039/b202138b
_journal_year                    2002
_chemical_formula_moiety         'C46 H70 Cd4 N12 O28 S4 '
_chemical_formula_sum            'C46 H70 Cd4 N12 O28 S4'
_chemical_formula_weight         1816.98
_chemical_name_systematic
;
[Cd3(L)2(SO4)4(H2O)2(CH3CH2OH)2][Cd(H2O)6]\\times 2H2O (3)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Sat Jan 13 13:22:09 2001'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.632(3)
_cell_angle_beta                 110.726(7)
_cell_angle_gamma                69.367(3)
_cell_formula_units_Z            1
_cell_length_a                   12.3739(13)
_cell_length_b                   14.5578(15)
_cell_length_c                   10.1860(10)
_cell_measurement_reflns_used    7332
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     1605.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10861
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.782
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0899P)^2^+1.6579P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                5839
_reflns_number_total             7053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202138b.txt
_cod_data_source_block           3
_cod_depositor_comments
;
 Replacing the "&#x00A1;&#x00A4;" substring with the "\\times " substring in
 the _chemical_name_systematic data items value.

 Antanas Vaitkus,
 2017-03-29
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_cod_database_code               7011608