Assembly of a series of zinc coordination polymers based on 1,4-bis[2-(4-pyridyl)ethenyl]-2,3,5,6-tetramethylbenzene and 1,3-benzenedicarboxylate derivatives
Ge, Yu; Li, Ni-Ya; Ji, Xue-Ying; Wang, Jun-Feng; Liu, Dong; Tang, Xiao-Yan; CrystEngComm 16 (2014) 6621–; doi:10.1039/c4ce00696h

data_7216002
_publ_section_title
;
 Assembly of a series of zinc coordination polymers based on
 1,4-bis[2-(4-pyridyl)ethenyl]-2,3,5,6-tetramethylbenzene and
 1,3-benzenedicarboxylate derivatives
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6621
_journal_paper_doi               10.1039/c4ce00696h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C32 H27 Cl N2 O4 Zn), C2 H3 N'
_chemical_formula_sum            'C66 H57 Cl2 N5 O8 Zn2'
_chemical_formula_weight         1249.85
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.18(3)
_cell_angle_beta                 75.18(3)
_cell_angle_gamma                81.78(3)
_cell_formula_units_Z            1
_cell_length_a                   9.907(2)
_cell_length_b                   10.421(2)
_cell_length_c                   16.142(3)
_cell_measurement_temperature    223(2)
_cell_volume                     1582.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11088
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_correction_T_min  0.7150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0809P)^2^+0.3975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                4483
_reflns_number_total             5580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00696h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7216001--7216005.cif.'
_cod_database_code               7216002