Zinc Coordination Polymers with 2,6-Bis(imidazole-1-yl)pyridine and Benzenecarboxylate:Pseudo-Supramolecular Isomers with and without Interpenetration and Unprecedented Trinodal Topology
Lee, Jhen-Yi; Chen, Chih-Yuan; Lee, Hon Man; Passaglia, Elisa; Vizza, Francesco; Oberhauser, Werner; Crystal Growth & Design 11 (2011) 1230–; doi:10.1021/cg101453m

data_4500344
_publ_section_title
;
 Zinc Coordination Polymers with 2,6-Bis(imidazole-1-yl)pyridine and
 Benzenecarboxylate:Pseudo-Supramolecular Isomers with and without
 Interpenetration and Unprecedented Trinodal Topology
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1230
_journal_paper_doi               10.1021/cg101453m
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C19 H13 N5 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C22 H20 N6 O5 Zn'
_chemical_formula_weight         513.81
_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_method           SHELXL-97
_cell_angle_alpha                98.094(5)
_cell_angle_beta                 101.276(3)
_cell_angle_gamma                96.389(4)
_cell_formula_units_Z            2
_cell_length_a                   6.5769(11)
_cell_length_b                   10.8765(18)
_cell_length_c                   15.686(3)
_cell_measurement_reflns_used    1454
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      2.5
_cell_volume                     1078.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11815
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.91
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.7970
_exptl_absorpt_correction_T_min  0.7555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.0786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                3415
_reflns_number_total             4706
_reflns_threshold_expression     I>2\s
_cod_data_source_file            cg101453m_si_002.cif
_cod_data_source_block           2_cyc383
_cod_database_code               4500344