Assembly of a Three-Dimensional Polyknotted Coordination Polymer
Matthew A. Withersby; Alexander J. Blake; Neil R. Champness; Paul A. Cooke; Peter Hubberstey; Martin Schröder; Journal of the American Chemical Society 122 (2000) 4044–4046; doi:10.1021/ja991698n

data_4115986
_publ_section_title
;
 Assembly of a Three-Dimensional Polyknotted Coordination Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4044
_journal_page_last               4046
_journal_paper_doi               10.1021/ja991698n
_journal_volume                  122
_journal_year                    2000
_chemical_formula_analytical     'C40 H34 Cd2 N22 O13'
_chemical_formula_moiety         'C40 H34 Cd2 N22 O13'
_chemical_formula_structural     '[Cd2(NO3)4(mu-C12H8N6)3].(C2H5)2O'
_chemical_formula_sum            'C20 H17 Cd N11 O6.5'
_chemical_formula_weight         627.83
_chemical_name_systematic
;
tris(3,6-bis(pyridin-4-yl)-1,2,4,5-tetrazine)dicadmium(II) nitrate
diethylether adduct (1/1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 116.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.314(6)
_cell_length_b                   15.701(4)
_cell_length_c                   15.514(5)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      12.5
_cell_volume                     5944(3)
_computing_cell_refinement       'STADI4 (Stoe & Cie 1995a)'
_computing_data_collection       'STADI4 (Stoe & Cie 1995a)'
_computing_data_reduction
;
X-RED (Stoe & Cie, 1995b)
CRYSTALS (Watkin et al, 1996)
;
_computing_molecular_graphics    'CAMERON (Watkin, Prout and Pearce, 1996)'
_computing_publication_material  'CRYSTALS Issue 10 (Watkin et al, 1996)'
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_solution    'SIR92 (Altomare, et al, 1994)'
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device       'STOE STADI4 4-circle diffractometer D092'
_diffrn_measurement_method       omega
_diffrn_radiation_detector       'NaI (Tl) scintillation counter'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            4596
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        3.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.78
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.35
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.0844
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_obs          0.0854
_refine_ls_shift/esd_max         0.0201
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Two parameter Chebychev
 W = [weight] * [1-(deltaF/6*sigmaF)**2]**2
 using parameters  15.6  15.2
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1078
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          2886
_reflns_number_total             3882
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ja991698n_3.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        5944(2)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C20 H17 Cd1 N11 O6.50'
_cod_database_code               4115986