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_4503378
_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         'C17 H15 N2 O4 Zn, C4 H3 O2'
_chemical_formula_sum            'C21 H18 N2 O6 Zn'
_chemical_formula_weight         459.74
_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                68.21(3)
_cell_angle_beta                 78.64(3)
_cell_angle_gamma                77.46(4)
_cell_formula_units_Z            2
_cell_length_a                   8.473(3)
_cell_length_b                   10.154(3)
_cell_length_c                   13.397(3)
_cell_measurement_temperature    298
_cell_volume                     1036.1(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0595
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24605
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.8850
_exptl_absorpt_correction_T_min  0.8356
_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    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                3425
_reflns_number_total             4804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701041k-file001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503378