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_4500343
_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, 2(H2 O)'
_chemical_formula_sum            'C19 H17 N5 O6 Zn'
_chemical_formula_weight         476.75
_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                87.315(6)
_cell_angle_beta                 72.896(6)
_cell_angle_gamma                69.683(6)
_cell_formula_units_Z            2
_cell_length_a                   9.272(2)
_cell_length_b                   10.852(3)
_cell_length_c                   11.186(3)
_cell_measurement_reflns_used    1058
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      2.5
_cell_volume                     1006.9(4)
_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  0.1036
_diffrn_reflns_av_sigmaI/netI    0.1439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12882
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.00
_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    1.268
_exptl_absorpt_correction_T_max  0.8326
_exptl_absorpt_correction_T_min  0.7423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0687
_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^)+(0.0873P)^2^+0.4956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                2649
_reflns_number_total             4386
_reflns_threshold_expression     I>2\s
_cod_data_source_file            cg101453m_si_002.cif
_cod_data_source_block           1_cyc538
_cod_original_cell_volume        1007.0(4)
_cod_database_code               4500343