#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510726.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_4510726
loop_
_publ_author_name
'Zhang, Xin'
'Hou, Lei'
'Liu, Bo'
'Cui, Lin'
'Wang, Yao-Yu'
'Wu, Biao'
_publ_section_title
;
 Syntheses, Structures, and Luminescent Properties of Six New Zinc(II)
 Coordination Polymers Constructed by Flexible Tetracarboxylate and
 Various Pyridine Ligands
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3177
_journal_paper_doi               10.1021/cg400579w
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C34 H26 N4 O8 Zn2'
_chemical_formula_weight         749.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 111.495(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.639(2)
_cell_length_b                   9.2791(11)
_cell_length_c                   17.132(2)
_cell_measurement_reflns_used    4141
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.41
_cell_volume                     3200.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8381
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.167
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0624
_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)+(0.1433P)²+13.1993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                2592
_reflns_number_total             3128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400579w_si_002.cif
_cod_data_source_block           complex-2
_cod_original_cell_volume        3200.6(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4510726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
O3 O 0.4383(2) 1.1521(7) 0.5236(3) 0.0756(16) Uani 1 1 d .
Zn1 Zn 0.44852(3) 0.74229(6) 0.12663(3) 0.0353(3) Uani 1 1 d .
O2 O 0.3993(2) 0.8435(5) 0.1843(2) 0.0592(12) Uani 1 1 d .
O1 O 0.4542(2) 0.7839(6) 0.3158(3) 0.0591(12) Uani 1 1 d .
O4 O 0.3482(3) 1.2764(6) 0.4951(3) 0.0736(16) Uani 1 1 d .
N1 N 0.2109(3) 1.1555(6) 0.1926(3) 0.0575(14) Uani 1 1 d .
H1 H 0.1864 1.2078 0.2111 0.069 Uiso 1 1 calc R
N2 N 0.4486(3) 0.5266(6) 0.1372(4) 0.0759(18) Uani 1 1 d DU
C1 C 0.3714(2) 0.9633(5) 0.2866(3) 0.0333(10) Uani 1 1 d .
C2 C 0.3943(3) 1.0188(6) 0.3671(3) 0.0376(11) Uani 1 1 d .
H2 H 0.4343 0.9871 0.4067 0.045 Uiso 1 1 calc R
C3 C 0.3566(3) 1.1229(6) 0.3883(3) 0.0386(11) Uani 1 1 d .
C4 C 0.2967(3) 1.1674(6) 0.3301(3) 0.0416(12) Uani 1 1 d .
H4 H 0.2719 1.2360 0.3454 0.050 Uiso 1 1 calc R
C5 C 0.2721(3) 1.1117(6) 0.2485(3) 0.0409(12) Uani 1 1 d .
C6 C 0.3112(2) 1.0117(5) 0.2264(3) 0.0351(10) Uani 1 1 d .
H6 H 0.2973 0.9771 0.1717 0.042 Uiso 1 1 calc R
C7 C 0.3807(3) 1.1889(7) 0.4743(3) 0.0507(14) Uani 1 1 d .
C8 C 0.4125(3) 0.8579(5) 0.2604(3) 0.0378(11) Uani 1 1 d .
C9 C 0.1858(3) 1.1178(8) 0.1040(4) 0.0591(17) Uani 1 1 d .
H9A H 0.1391 1.1434 0.0804 0.071 Uiso 1 1 calc R
H9B H 0.1886 1.0139 0.0996 0.071 Uiso 1 1 calc R
C10 C 0.2303(4) 1.3327(7) 0.0533(4) 0.0591(17) Uani 1 1 d .
H10 H 0.2168 1.3901 0.0886 0.071 Uiso 1 1 calc R
C11 C 0.2194(3) 1.1849(7) 0.0515(4) 0.0479(14) Uani 1 1 d .
C12 C 0.2389(3) 1.1030(8) -0.0033(4) 0.0570(17) Uani 1 1 d .
H12 H 0.2313 1.0042 -0.0068 0.068 Uiso 1 1 calc R
C13 C 0.4703(5) 0.4334(9) 0.0920(6) 0.125(3) Uani 1 1 d DU
H13 H 0.4919 0.4685 0.0579 0.150 Uiso 1 1 calc R
C14 C 0.4610(5) 0.2889(8) 0.0959(7) 0.131(3) Uani 1 1 d DU
H14 H 0.4799 0.2298 0.0668 0.158 Uiso 1 1 calc R
C15 C 0.4255(6) 0.2207(10) 0.1396(8) 0.137(4) Uani 1 1 d DU
H15 H 0.4171 0.1221 0.1366 0.164 Uiso 1 1 calc R
C16 C 0.4041(6) 0.3145(10) 0.1876(7) 0.140(3) Uani 1 1 d DU
H16 H 0.3846 0.2799 0.2242 0.168 Uiso 1 1 calc R
C17 C 0.4123(4) 0.4577(8) 0.1798(6) 0.115(3) Uani 1 1 d DU
H17 H 0.3914 0.5180 0.2058 0.138 Uiso 1 1 calc R
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
C7 O3 Zn1 103.0(4) . 6_576
O2 Zn1 O3 108.3(2) . 6_575
O2 Zn1 O1 109.2(2) . 2_655
O3 Zn1 O1 95.7(2) 6_575 2_655
O2 Zn1 N2 114.8(3) . .
O3 Zn1 N2 125.2(3) 6_575 .
O1 Zn1 N2 100.4(2) 2_655 .
O2 Zn1 C7 100.49(19) . 6_575
O3 Zn1 C7 28.9(2) 6_575 6_575
O1 Zn1 C7 124.0(2) 2_655 6_575
N2 Zn1 C7 108.8(2) . 6_575
C8 O2 Zn1 129.2(4) . .
C8 O1 Zn1 144.6(5) . 2_655
C5 N1 C9 123.3(5) . .
C5 N1 H1 118.3 . .
C9 N1 H1 118.3 . .
C13 N2 C17 112.5(6) . .
C13 N2 Zn1 125.0(6) . .
C17 N2 Zn1 121.2(5) . .
C2 C1 C6 120.6(5) . .
C2 C1 C8 120.5(4) . .
C6 C1 C8 118.8(4) . .
C1 C2 C3 119.2(5) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 120.3(5) . .
C4 C3 C7 118.9(5) . .
C2 C3 C7 120.8(5) . .
C3 C4 C5 121.6(5) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
N1 C5 C6 121.9(5) . .
N1 C5 C4 120.0(5) . .
C6 C5 C4 118.1(5) . .
C5 C6 C1 120.2(4) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O4 C7 O3 121.3(6) . .
O4 C7 C3 122.2(6) . .
O3 C7 C3 116.5(6) . .
O4 C7 Zn1 73.2(4) . 6_576
O3 C7 Zn1 48.2(3) . 6_576
C3 C7 Zn1 164.7(5) . 6_576
O2 C8 O1 124.5(5) . .
O2 C8 C1 117.0(4) . .
O1 C8 C1 118.3(5) . .
N1 C9 C11 116.9(6) . .
N1 C9 H9A 108.1 . .
C11 C9 H9A 108.1 . .
N1 C9 H9B 108.1 . .
C11 C9 H9B 108.1 . .
H9A C9 H9B 107.3 . .
C11 C10 C12 121.5(6) . 7_575
C11 C10 H10 119.2 . .
C12 C10 H10 119.2 7_575 .
C12 C11 C10 117.6(6) . .
C12 C11 C9 121.2(6) . .
C10 C11 C9 121.1(6) . .
C11 C12 C10 120.8(7) . 7_575
C11 C12 H12 119.6 . .
C10 C12 H12 119.6 7_575 .
N2 C13 C14 120.8(9) . .
N2 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C13 C14 C15 126.2(9) . .
C13 C14 H14 116.9 . .
C15 C14 H14 116.9 . .
C16 C15 C14 113.5(8) . .
C16 C15 H15 123.2 . .
C14 C15 H15 123.2 . .
C17 C16 C15 118.2(9) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
C16 C17 N2 128.1(9) . .
C16 C17 H17 116.0 . .
N2 C17 H17 116.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C7 1.269(8) .
O3 Zn1 1.959(4) 6_576
Zn1 O2 1.940(4) .
Zn1 O3 1.959(4) 6_575
Zn1 O1 2.008(4) 2_655
Zn1 N2 2.010(6) .
Zn1 C7 2.563(6) 6_575
O2 C8 1.235(6) .
O1 C8 1.249(7) .
O1 Zn1 2.008(4) 2_655
O4 C7 1.211(9) .
N1 C5 1.382(7) .
N1 C9 1.454(8) .
N1 H1 0.8600 .
N2 C13 1.355(8) .
N2 C17 1.407(8) .
C1 C2 1.383(7) .
C1 C6 1.407(7) .
C1 C8 1.497(7) .
C2 C3 1.395(7) .
C2 H2 0.9300 .
C3 C4 1.378(8) .
C3 C7 1.502(7) .
C4 C5 1.400(8) .
C4 H4 0.9300 .
C5 C6 1.397(7) .
C6 H6 0.9300 .
C7 Zn1 2.563(6) 6_576
C9 C11 1.486(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.390(10) .
C10 C12 1.397(10) 7_575
C10 H10 0.9300 .
C11 C12 1.388(9) .
C12 C10 1.397(10) 7_575
C12 H12 0.9300 .
C13 C14 1.361(8) .
C13 H13 0.9300 .
C14 C15 1.405(9) .
C14 H14 0.9300 .
C15 C16 1.389(9) .
C15 H15 0.9300 .
C16 C17 1.353(8) .
C16 H16 0.9300 .
C17 H17 0.9300 .
