#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7218228
loop_
_publ_author_name
'Ge, Yu'
'Li, Ni-Ya'
'Ma, Wei'
'Liu, Dong'
'Tang, Xiao-Yan'
_publ_section_title
;
 Structural diversity and photoluminescence properties of zinc
 coordination polymers constructed from
 1,4-bis[2-(4-pyridyl)ethenyl]-2,3,5,6-tetramethylbenzene and
 para-dicarboxylates
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10949
_journal_paper_doi               10.1039/C4CE01635A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C39 H32 N2 O5 Zn, 0.5(C6 H12)'
_chemical_formula_sum            'C42 H38 N2 O5 Zn'
_chemical_formula_weight         716.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.063(3)
_cell_length_b                   6.1809(12)
_cell_length_c                   23.546(8)
_cell_measurement_temperature    223(2)
_cell_volume                     1937.0(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37703
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_correction_T_min  0.8488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0691
_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/[σ²(Fo²)+(0.1215P)²+5.3580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                2971
_reflns_number_total             3435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01635a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7218224--7218228.cif.'
_cod_original_sg_symbol_Hall     '-P 2yc '
_cod_original_sg_symbol_H-M      'P 2/c '
_cod_database_code               7218228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.0000 1.11422(11) 0.2500 0.0304(3) Uani 1 2 d S
N1 N 0.0914(3) 0.9094(6) 0.3215(2) 0.0333(9) Uani 1 1 d .
O1 O -0.0929(2) 1.3118(5) 0.25967(16) 0.0340(7) Uani 1 1 d .
O2 O -0.1323(2) 1.0330(6) 0.3031(2) 0.0481(9) Uani 1 1 d .
O3 O -0.5000 1.8819(6) 0.2500 0.0355(11) Uani 1 2 d S
C1 C 0.0551(3) 0.7276(8) 0.3344(3) 0.0415(12) Uani 1 1 d .
H1 H -0.0149 0.7096 0.3157 0.050 Uiso 1 1 calc R
C2 C 0.1160(3) 0.5669(8) 0.3737(2) 0.0368(11) Uani 1 1 d .
H2 H 0.0872 0.4422 0.3812 0.044 Uiso 1 1 calc R
C3 C 0.2200(3) 0.5880(7) 0.4025(2) 0.0289(9) Uani 1 1 d .
C4 C 0.2567(3) 0.7825(7) 0.3918(2) 0.0284(9) Uani 1 1 d .
H4 H 0.3262 0.8093 0.4123 0.034 Uiso 1 1 calc R
C5 C 0.1917(3) 0.9342(7) 0.3514(2) 0.0289(9) Uani 1 1 d .
H5 H 0.2185 1.0624 0.3442 0.035 Uiso 1 1 calc R
C6 C 0.2837(3) 0.4069(7) 0.4381(2) 0.0285(9) Uani 1 1 d .
H6 H 0.2561 0.3014 0.4540 0.034 Uiso 1 1 calc R
C7 C 0.3787(3) 0.3808(7) 0.4495(2) 0.0280(9) Uani 1 1 d .
H7 H 0.4083 0.4972 0.4388 0.034 Uiso 1 1 calc R
C8 C 0.4782(4) 0.2057(9) 0.3832(2) 0.0446(12) Uani 1 1 d .
H8A H 0.5316 0.3102 0.3936 0.067 Uiso 1 1 calc R
H8B H 0.4137 0.2786 0.3622 0.067 Uiso 1 1 calc R
H8C H 0.4814 0.0963 0.3547 0.067 Uiso 1 1 calc R
C9 C 0.4901(3) 0.1004(7) 0.4438(2) 0.0280(9) Uani 1 1 d .
C10 C 0.4419(3) 0.1874(7) 0.47728(18) 0.0235(8) Uani 1 1 d .
C11 C 0.4526(3) 0.0894(7) 0.5341(2) 0.0284(9) Uani 1 1 d .
C12 C 0.4056(4) 0.1864(9) 0.5723(2) 0.0465(13) Uani 1 1 d .
H12A H 0.3468 0.1030 0.5653 0.070 Uiso 1 1 calc R
H12B H 0.3859 0.3346 0.5586 0.070 Uiso 1 1 calc R
H12C H 0.4538 0.1843 0.6177 0.070 Uiso 1 1 calc R
C13 C -0.2351(3) 1.3445(7) 0.2766(2) 0.0254(9) Uani 1 1 d .
C14 C -0.2557(3) 1.5516(7) 0.2503(2) 0.0268(9) Uani 1 1 d .
H14 H -0.2115 1.6176 0.2376 0.032 Uiso 1 1 calc R
C15 C -0.3413(3) 1.6615(7) 0.2426(2) 0.0257(9) Uani 1 1 d .
H15 H -0.3539 1.8025 0.2257 0.031 Uiso 1 1 calc R
C16 C -0.4083(3) 1.5640(6) 0.25986(18) 0.0223(8) Uani 1 1 d .
C17 C -0.3859(3) 1.3585(7) 0.2876(2) 0.0278(9) Uani 1 1 d .
H17 H -0.4295 1.2925 0.3007 0.033 Uiso 1 1 calc R
C18 C -0.3002(3) 1.2516(7) 0.2960(2) 0.0294(9) Uani 1 1 d .
H18 H -0.2858 1.1139 0.3152 0.035 Uiso 1 1 calc R
C19 C -0.1468(3) 1.2183(7) 0.2817(2) 0.0310(10) Uani 1 1 d .
C20 C -0.5000 1.6834(9) 0.2500 0.0239(12) Uani 1 2 d S
C21 C 0.098(2) 0.420(4) 0.5459(13) 0.141(9) Uiso 0.50 1 d P
H21A H 0.1208 0.4271 0.5922 0.169 Uiso 0.50 1 calc PR
H21B H 0.1493 0.3366 0.5407 0.169 Uiso 0.50 1 calc PR
C22 C 0.106(2) 0.640(5) 0.5264(14) 0.150(10) Uiso 0.50 1 d P
H22A H 0.1455 0.6405 0.5032 0.181 Uiso 0.50 1 calc PR
H22B H 0.1403 0.7316 0.5646 0.181 Uiso 0.50 1 calc PR
C23 C 0.0007(19) 0.732(4) 0.4830(12) 0.128(7) Uiso 0.50 1 d P
H23A H 0.0034 0.8003 0.4463 0.154 Uiso 0.50 1 calc PR
H23B H -0.0107 0.8478 0.5072 0.154 Uiso 0.50 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O1 102.44(18) . 2
O1 Zn1 N1 122.43(15) . .
O1 Zn1 N1 103.96(14) 2 .
O1 Zn1 N1 103.96(14) . 2
O1 Zn1 N1 122.43(15) 2 2
N1 Zn1 N1 103.3(2) . 2
C5 N1 C1 117.0(4) . .
C5 N1 Zn1 121.3(3) . .
C1 N1 Zn1 121.1(3) . .
C19 O1 Zn1 112.9(3) . .
N1 C1 C2 122.8(4) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 120.3(4) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C2 C3 C4 116.3(4) . .
C2 C3 C6 119.8(4) . .
C4 C3 C6 123.8(4) . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 123.3(4) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C7 C6 C3 124.3(4) . .
C7 C6 H6 117.9 . .
C3 C6 H6 117.9 . .
C6 C7 C10 126.5(4) . .
C6 C7 H7 116.8 . .
C10 C7 H7 116.8 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 C9 C10 120.1(4) 3_656 .
C11 C9 C8 119.6(4) 3_656 .
C10 C9 C8 120.3(4) . .
C9 C10 C11 120.7(4) . .
C9 C10 C7 117.2(4) . .
C11 C10 C7 122.2(4) . .
C9 C11 C10 119.2(4) 3_656 .
C9 C11 C12 119.4(4) 3_656 .
C10 C11 C12 121.3(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 118.9(4) . .
C18 C13 C19 119.8(4) . .
C14 C13 C19 121.3(4) . .
C13 C14 C15 120.4(4) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 120.4(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 118.9(4) . .
C15 C16 C20 119.2(4) . .
C17 C16 C20 121.9(4) . .
C18 C17 C16 120.5(4) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C13 120.9(4) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
O2 C19 O1 124.0(4) . .
O2 C19 C13 119.9(4) . .
O1 C19 C13 116.0(4) . .
O3 C20 C16 119.8(2) . 2_455
O3 C20 C16 119.8(2) . .
C16 C20 C16 120.4(5) 2_455 .
C22 C21 C23 127(2) . 3_566
C22 C21 H21A 105.6 . .
C23 C21 H21A 105.6 3_566 .
C22 C21 H21B 105.6 . .
C23 C21 H21B 105.6 3_566 .
H21A C21 H21B 106.1 . .
C21 C22 C23 110(2) . .
C21 C22 H22A 109.6 . .
C23 C22 H22A 109.6 . .
C21 C22 H22B 109.6 . .
C23 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C22 C23 C21 122(2) . 3_566
C22 C23 H23A 106.9 . .
C21 C23 H23A 106.9 3_566 .
C22 C23 H23B 106.9 . .
C21 C23 H23B 106.9 3_566 .
H23A C23 H23B 106.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.950(3) .
Zn1 O1 1.950(3) 2
Zn1 N1 2.040(4) .
Zn1 N1 2.040(4) 2
N1 C5 1.344(5) .
N1 C1 1.345(6) .
O1 C19 1.287(5) .
O2 C19 1.230(6) .
O3 C20 1.227(7) .
C1 C2 1.375(7) .
C1 H1 0.9400 .
C2 C3 1.392(6) .
C2 H2 0.9400 .
C3 C4 1.395(6) .
C3 C6 1.457(6) .
C4 C5 1.368(6) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.337(6) .
C6 H6 0.9400 .
C7 C10 1.476(6) .
C7 H7 0.9400 .
C8 C9 1.500(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 C11 1.404(6) 3_656
C9 C10 1.406(6) .
C10 C11 1.408(6) .
C11 C9 1.404(6) 3_656
C11 C12 1.505(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 C18 1.386(6) .
C13 C14 1.392(6) .
C13 C19 1.497(6) .
C14 C15 1.393(6) .
C14 H14 0.9400 .
C15 C16 1.388(5) .
C15 H15 0.9400 .
C16 C17 1.396(6) .
C16 C20 1.486(5) .
C17 C18 1.379(6) .
C17 H17 0.9400 .
C18 H18 0.9400 .
C20 C16 1.486(5) 2_455
C21 C22 1.46(3) .
C21 C23 1.61(3) 3_566
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C22 C23 1.53(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C23 C21 1.61(3) 3_566
C23 H23A 0.9800 .
C23 H23B 0.9800 .
