#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:16:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180497 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/66/7216686.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_7216686
loop_
_publ_author_name
'Ding, Tao'
'Ren, Li-Di'
'Du, Xiao-Di'
'Quan, Li'
'Gao, Zi-Wei'
'Zhang, Wei-Qiang'
'Zheng, Chang-Zheng'
_publ_section_title
;
 Six new coordination polymers based on a tritopic pyridyldicarboxylate
 ligand: structural, magnetic and sorption properties
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7790
_journal_paper_doi               10.1039/C4CE00890A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C22 H18 N2 O5 Zn'
_chemical_formula_weight         455.75
_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                 117.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.343(17)
_cell_length_b                   15.231(15)
_cell_length_c                   8.426(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1982(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7214
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.277
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0366
_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)+(0.0651P)²+1.1627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                1524
_reflns_number_total             1736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00890a2.cif
_cod_data_source_block           dt121011c_0m
_cod_depositor_comments
'Adding full bibliography for 7216684--7216689.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7216686
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
Zn1 Zn 0.5000 -0.01704(3) 0.7500 0.0425(2) Uani 1 2 d S
O1 O 0.39921(13) -0.00866(13) 0.8576(3) 0.0498(6) Uani 1 1 d .
O2 O 0.41367(13) 0.09173(15) 1.0637(3) 0.0544(6) Uani 1 1 d .
N1 N 0.0000 0.38132(19) 0.2500 0.0330(7) Uani 1 2 d S
C8 C 0.07085(15) 0.24414(16) 0.3812(3) 0.0293(5) Uani 1 1 d .
C1 C 0.37521(17) 0.06017(19) 0.9069(4) 0.0416(7) Uani 1 1 d .
C5 C 0.14865(15) 0.19749(16) 0.5187(3) 0.0312(6) Uani 1 1 d .
C10 C 0.0000 0.1983(2) 0.2500 0.0327(8) Uani 1 2 d S
H10A H 0.0000 0.1372 0.2500 0.039 Uiso 1 2 calc SR
C9 C 0.06650(15) 0.33542(16) 0.3773(3) 0.0311(5) Uani 1 1 d .
H9A H 0.1115 0.3666 0.4665 0.037 Uiso 1 1 calc R
C7 C 0.24637(17) 0.07252(19) 0.6025(4) 0.0457(7) Uani 1 1 d .
H7A H 0.2623 0.0190 0.5728 0.055 Uiso 1 1 calc R
C2 C 0.29547(16) 0.10814(18) 0.7740(3) 0.0376(6) Uani 1 1 d .
C4 C 0.19808(17) 0.23327(18) 0.6892(3) 0.0387(6) Uani 1 1 d .
H4A H 0.1826 0.2871 0.7184 0.046 Uiso 1 1 calc R
C3 C 0.27036(17) 0.1884(2) 0.8151(3) 0.0413(6) Uani 1 1 d .
H3A H 0.3022 0.2125 0.9279 0.050 Uiso 1 1 calc R
C6 C 0.17434(17) 0.11695(19) 0.4776(4) 0.0443(7) Uani 1 1 d .
H6A H 0.1426 0.0928 0.3648 0.053 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'
Zn Zn 0.2839 1.4301 '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'
H H 0.0000 0.0000 '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
O2 Zn1 O2 109.22(16) 6 5_657
O2 Zn1 N1 125.39(8) 6 7_556
O2 Zn1 N1 125.39(8) 5_657 7_556
O2 Zn1 O1 98.97(12) 6 2_656
O2 Zn1 O1 84.73(12) 5_657 2_656
N1 Zn1 O1 86.83(5) 7_556 2_656
O2 Zn1 O1 84.73(12) 6 .
O2 Zn1 O1 98.97(12) 5_657 .
N1 Zn1 O1 86.83(5) 7_556 .
O1 Zn1 O1 173.67(10) 2_656 .
C1 O1 Zn1 126.52(19) . .
C1 O2 Zn1 117.3(2) . 5_657
C9 N1 C9 118.0(3) . 2
C9 N1 Zn1 121.00(15) . 7_556
C9 N1 Zn1 121.00(15) 2 7_556
C9 C8 C10 117.3(2) . .
C9 C8 C5 120.8(2) . .
C10 C8 C5 121.9(2) . .
O1 C1 O2 123.9(2) . .
O1 C1 C2 118.9(3) . .
O2 C1 C2 117.1(3) . .
C6 C5 C4 118.5(2) . .
C6 C5 C8 120.0(2) . .
C4 C5 C8 121.5(2) . .
C8 C10 C8 120.5(3) . 2
C8 C10 H10A 119.8 . .
C8 C10 H10A 119.8 2 .
N1 C9 C8 123.4(2) . .
N1 C9 H9A 118.3 . .
C8 C9 H9A 118.3 . .
C6 C7 C2 120.3(3) . .
C6 C7 H7A 119.9 . .
C2 C7 H7A 119.9 . .
C3 C2 C7 118.8(2) . .
C3 C2 C1 121.6(2) . .
C7 C2 C1 119.6(3) . .
C3 C4 C5 120.4(2) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C2 C3 C4 121.0(3) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C7 C6 C5 121.1(3) . .
C7 C6 H6A 119.4 . .
C5 C6 H6A 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.965(2) 6
Zn1 O2 1.965(2) 5_657
Zn1 N1 2.067(4) 7_556
Zn1 O1 2.310(3) 2_656
Zn1 O1 2.310(3) .
O1 C1 1.266(4) .
O2 C1 1.272(4) .
O2 Zn1 1.965(2) 5_657
N1 C9 1.357(3) .
N1 C9 1.357(3) 2
N1 Zn1 2.067(4) 7_556
C8 C9 1.392(4) .
C8 C10 1.408(3) .
C8 C5 1.498(3) .
C1 C2 1.513(4) .
C5 C6 1.401(4) .
C5 C4 1.405(4) .
C10 C8 1.408(3) 2
C10 H10A 0.9300 .
C9 H9A 0.9300 .
C7 C6 1.389(4) .
C7 C2 1.410(4) .
C7 H7A 0.9300 .
C2 C3 1.393(4) .
C4 C3 1.397(4) .
C4 H4A 0.9300 .
C3 H3A 0.9300 .
C6 H6A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Zn1 O1 C1 -133.6(2) 6 .
O2 Zn1 O1 C1 117.7(2) 5_657 .
N1 Zn1 O1 C1 -7.6(2) 7_556 .
O1 Zn1 O1 C1 -7.6(2) 2_656 .
Zn1 O1 C1 O2 -86.9(3) . .
Zn1 O1 C1 C2 94.0(3) . .
Zn1 O2 C1 O1 -12.7(4) 5_657 .
Zn1 O2 C1 C2 166.45(17) 5_657 .
C9 C8 C5 C6 -148.2(3) . .
C10 C8 C5 C6 30.9(3) . .
C9 C8 C5 C4 30.8(4) . .
C10 C8 C5 C4 -150.0(2) . .
C9 C8 C10 C8 1.45(17) . 2
C5 C8 C10 C8 -177.7(3) . 2
C9 N1 C9 C8 1.61(19) 2 .
Zn1 N1 C9 C8 -178.39(19) 7_556 .
C10 C8 C9 N1 -3.1(4) . .
C5 C8 C9 N1 176.1(2) . .
C6 C7 C2 C3 -0.1(4) . .
C6 C7 C2 C1 -178.3(3) . .
O1 C1 C2 C3 -174.0(3) . .
O2 C1 C2 C3 6.7(4) . .
O1 C1 C2 C7 4.1(4) . .
O2 C1 C2 C7 -175.1(3) . .
C6 C5 C4 C3 -1.0(4) . .
C8 C5 C4 C3 180.0(2) . .
C7 C2 C3 C4 -0.2(4) . .
C1 C2 C3 C4 178.0(2) . .
C5 C4 C3 C2 0.7(4) . .
C2 C7 C6 C5 -0.2(5) . .
C4 C5 C6 C7 0.7(4) . .
C8 C5 C6 C7 179.8(3) . .
