Two Zinc(II) Coordination Polymers Constructed with Rigid 1,4-Benzenedicarboxylate and Flexible 1,4-Bis(imidazol-1-ylmethyl)-2,3,5,6-tetramethylbenzene Linkers: From Interpenetrating Layers to Templated 3D Frameworks
Schaate, Andreas; Klingelhöfer, Stefan; Behrens, Peter; Wiebcke, Michael; Crystal Growth & Design 8 (2008) 3200–; doi:10.1021/cg701041k

data_4503377
_publ_section_title
;
 Two Zinc(II) Coordination Polymers Constructed with Rigid
 1,4-Benzenedicarboxylate and Flexible
 1,4-Bis(imidazol-1-ylmethyl)-2,3,5,6-tetramethylbenzene Linkers: From
 Interpenetrating Layers to Templated 3D Frameworks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3200
_journal_paper_doi               10.1021/cg701041k
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         '2(C26 H26 N4 O4 Zn), 2(H2 O), 2(O0.5)'
_chemical_formula_sum            'C52 H56 N8 O11 Zn2'
_chemical_formula_weight         1099.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.60(4)
_cell_angle_beta                 71.20(4)
_cell_angle_gamma                76.03(4)
_cell_formula_units_Z            1
_cell_length_a                   9.152(3)
_cell_length_b                   12.333(4)
_cell_length_c                   13.340(6)
_cell_measurement_temperature    298
_cell_volume                     1287.8(10)
_computing_cell_refinement       'IPDS software (STOE)'
_computing_data_collection       'IPDS software (STOE)'
_computing_data_reduction        'IPDS software (STOE)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       psi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35597
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.8918
_exptl_absorpt_correction_T_min  0.7758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                3346
_reflns_number_total             4757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701041k-file001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503377