#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:50:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179992 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/86/7028629.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_7028629
loop_
_publ_author_name
'Yang, Peng'
'Wang, Meng-Si'
'Shen, Jin-Jin'
'Li, Ming-Xing'
'Wang, Zhao-Xi'
'Shao, Min'
'He, Xiang'
_publ_section_title
;
 Seven novel coordination polymers constructed by rigid
 4-(4-carboxyphenyl)-terpyridine ligands: synthesis, structural diversity,
 luminescence and magnetic properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1460
_journal_page_last               1470
_journal_paper_doi               10.1039/c3dt52500g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C48 H44 Cl4 N6 O7 Zn2'
_chemical_formula_weight         1089.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7661(15)
_cell_length_b                   14.0696(13)
_cell_length_c                   20.4444(19)
_cell_measurement_temperature    296(2)
_cell_volume                     4822.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23767
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.7939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0478
_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)+(0.0659P)²+5.8526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                2974
_reflns_number_total             4271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52500g.txt
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7028629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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 0.4955(19) 0.309(3) 0.774(2) 0.76(3) Uiso 1 1 d D
C24 C 0.453(4) 0.362(4) 0.824(2) 0.80(5) Uiso 1 1 d D
H3A H 0.5291 0.2859 0.7504 0.963 Uiso 0.50 1 d PR
C23 C 0.3785(15) 0.284(2) 0.8210(12) 0.406(13) Uiso 1 1 d .
O1W O 0.668(2) 0.2500 0.7500 0.65(2) Uiso 1 2 d S
C1 C 0.2085(2) 0.3769(3) 0.76403(18) 0.0518(10) Uani 1 1 d .
H1 H 0.2637 0.3707 0.7661 0.062 Uiso 1 1 calc R
C2 C 0.1632(2) 0.3333(3) 0.81144(18) 0.0480(9) Uani 1 1 d .
H2 H 0.1879 0.2988 0.8446 0.058 Uiso 1 1 calc R
C3 C 0.0809(2) 0.3408(3) 0.80984(17) 0.0439(9) Uani 1 1 d .
C4 C 0.0487(2) 0.3905(3) 0.7571(2) 0.0612(12) Uani 1 1 d .
H4 H -0.0064 0.3951 0.7523 0.073 Uiso 1 1 calc R
C5 C 0.0981(2) 0.4326(3) 0.7123(2) 0.0605(12) Uani 1 1 d .
H5 H 0.0751 0.4663 0.6780 0.073 Uiso 1 1 calc R
C6 C 0.0317(2) 0.3002(3) 0.86297(17) 0.0432(9) Uani 1 1 d .
C7 C -0.0478(2) 0.3235(3) 0.87119(18) 0.0471(9) Uani 1 1 d .
H7 H -0.0735 0.3611 0.8403 0.057 Uiso 1 1 calc R
C8 C -0.0894(2) 0.2907(3) 0.92543(19) 0.0479(9) Uani 1 1 d .
C9 C -0.0488(2) 0.2326(3) 0.96913(19) 0.0493(10) Uani 1 1 d .
H9 H -0.0748 0.2085 1.0057 0.059 Uiso 1 1 calc R
C10 C 0.0309(2) 0.2106(3) 0.95788(18) 0.0463(9) Uani 1 1 d .
C11 C 0.0790(2) 0.1557(3) 1.00559(18) 0.0452(9) Uani 1 1 d .
C12 C 0.0473(2) 0.1067(4) 1.0573(2) 0.0843(18) Uani 1 1 d .
H12 H -0.0078 0.1034 1.0624 0.101 Uiso 1 1 calc R
C13 C 0.0965(3) 0.0623(5) 1.1018(2) 0.0900(19) Uani 1 1 d .
H13 H 0.0734 0.0286 1.1361 0.108 Uiso 1 1 calc R
C14 C 0.2063(2) 0.1099(3) 1.0459(2) 0.0550(10) Uani 1 1 d .
H14 H 0.2614 0.1110 1.0411 0.066 Uiso 1 1 calc R
C15 C 0.1608(2) 0.1537(3) 0.9994(2) 0.0528(10) Uani 1 1 d .
H15 H 0.1850 0.1822 0.9634 0.063 Uiso 1 1 calc R
C16 C -0.1717(2) 0.3244(3) 0.93902(19) 0.0507(10) Uani 1 1 d .
C17 C -0.2251(2) 0.3398(3) 0.8882(2) 0.0660(13) Uani 1 1 d .
H17 H -0.2108 0.3253 0.8454 0.079 Uiso 1 1 calc R
C18 C -0.3006(3) 0.3773(4) 0.9018(2) 0.0730(14) Uani 1 1 d .
H18 H -0.3366 0.3880 0.8679 0.088 Uiso 1 1 calc R
C19 C -0.3218(2) 0.3983(3) 0.9651(2) 0.0617(12) Uani 1 1 d .
C20 C -0.2693(3) 0.3824(3) 1.0155(2) 0.0629(12) Uani 1 1 d .
H20 H -0.2837 0.3970 1.0583 0.075 Uiso 1 1 calc R
C21 C -0.1946(2) 0.3445(3) 1.0024(2) 0.0556(11) Uani 1 1 d .
H21 H -0.1596 0.3326 1.0367 0.067 Uiso 1 1 calc R
C22 C -0.4010(3) 0.4421(4) 0.9801(3) 0.0691(13) Uani 1 1 d .
Cl1 Cl 0.17039(7) 0.60052(11) 0.59924(6) 0.0861(5) Uani 1 1 d .
Cl2 Cl 0.32883(9) 0.10287(14) 1.21545(8) 0.1144(6) Uani 1 1 d .
N1 N 0.17714(17) 0.4277(2) 0.71529(14) 0.0471(8) Uani 1 1 d .
N2 N 0.17568(18) 0.0657(3) 1.09776(16) 0.0544(9) Uani 1 1 d .
N3 N 0.07049(17) 0.2438(2) 0.90531(14) 0.0456(7) Uani 1 1 d .
O1 O -0.4488(2) 0.4518(3) 0.93195(19) 0.0935(12) Uani 1 1 d .
H1A H -0.4903 0.4766 0.9447 0.140 Uiso 1 1 calc R
O2 O -0.41658(19) 0.4654(3) 1.03732(18) 0.0829(11) Uani 1 1 d .
Zn1 Zn 0.2500 0.5000 0.65135(3) 0.0478(2) Uani 1 2 d S
Zn2 Zn 0.2500 0.0000 1.16416(3) 0.0620(3) Uani 1 2 d S
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'
Cl Cl 0.1484 0.1585 '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
C24 O3 H3A 165.5 . .
O3 C24 C23 90(4) . .
N1 C1 C2 123.2(3) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 120.0(4) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 116.3(3) . .
C2 C3 C6 120.7(3) . .
C4 C3 C6 123.0(3) . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 123.4(4) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N3 C6 C7 121.9(3) . .
N3 C6 C3 115.5(3) . .
C7 C6 C3 122.4(3) . .
C6 C7 C8 120.2(3) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C7 C8 C9 117.6(3) . .
C7 C8 C16 120.7(3) . .
C9 C8 C16 121.5(3) . .
C8 C9 C10 119.7(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
N3 C10 C9 121.9(3) . .
N3 C10 C11 115.9(3) . .
C9 C10 C11 122.0(3) . .
C12 C11 C15 116.6(4) . .
C12 C11 C10 123.9(3) . .
C15 C11 C10 119.5(3) . .
C11 C12 C13 120.3(4) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
N2 C13 C12 122.6(4) . .
N2 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
N2 C14 C15 123.4(4) . .
N2 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C14 C15 C11 120.0(4) . .
C14 C15 H15 120.0 . .
C11 C15 H15 120.0 . .
C21 C16 C17 119.4(4) . .
C21 C16 C8 120.0(4) . .
C17 C16 C8 120.6(4) . .
C16 C17 C18 119.6(4) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 120.1(4) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 120.4(4) . .
C18 C19 C22 120.8(4) . .
C20 C19 C22 118.8(4) . .
C19 C20 C21 119.8(4) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C16 C21 C20 120.8(4) . .
C16 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
O2 C22 O1 124.5(4) . .
O2 C22 C19 119.2(5) . .
O1 C22 C19 116.3(5) . .
C5 N1 C1 117.1(3) . .
C5 N1 Zn1 122.5(3) . .
C1 N1 Zn1 120.3(2) . .
C13 N2 C14 116.8(4) . .
C13 N2 Zn2 123.0(3) . .
C14 N2 Zn2 120.1(3) . .
C6 N3 C10 118.7(3) . .
C22 O1 H1A 109.5 . .
N1 Zn1 N1 101.15(17) 2_565 .
N1 Zn1 Cl1 110.31(10) 2_565 .
N1 Zn1 Cl1 105.26(9) . .
N1 Zn1 Cl1 105.26(9) 2_565 2_565
N1 Zn1 Cl1 110.31(10) . 2_565
Cl1 Zn1 Cl1 122.56(8) . 2_565
N2 Zn2 N2 97.64(18) 2 .
N2 Zn2 Cl2 104.08(11) 2 .
N2 Zn2 Cl2 112.20(12) . .
N2 Zn2 Cl2 112.20(12) 2 2
N2 Zn2 Cl2 104.08(11) . 2
Cl2 Zn2 Cl2 123.71(10) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C24 1.456(10) .
O3 H3A 0.8127 .
C24 C23 1.66(7) .
C1 N1 1.334(5) .
C1 C2 1.376(5) .
C1 H1 0.9300 .
C2 C3 1.384(5) .
C2 H2 0.9300 .
C3 C4 1.395(5) .
C3 C6 1.479(5) .
C4 C5 1.369(5) .
C4 H4 0.9300 .
C5 N1 1.329(5) .
C5 H5 0.9300 .
C6 N3 1.343(5) .
C6 C7 1.382(5) .
C7 C8 1.388(5) .
C7 H7 0.9300 .
C8 C9 1.390(5) .
C8 C16 1.485(5) .
C9 C10 1.390(5) .
C9 H9 0.9300 .
C10 N3 1.347(4) .
C10 C11 1.483(5) .
C11 C12 1.370(5) .
C11 C15 1.376(5) .
C12 C13 1.378(6) .
C12 H12 0.9300 .
C13 N2 1.332(5) .
C13 H13 0.9300 .
C14 N2 1.332(5) .
C14 C15 1.366(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.382(5) .
C16 C17 1.390(6) .
C17 C18 1.399(6) .
C17 H17 0.9300 .
C18 C19 1.374(6) .
C18 H18 0.9300 .
C19 C20 1.375(6) .
C19 C22 1.496(6) .
C20 C21 1.386(6) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O2 1.243(6) .
C22 O1 1.277(6) .
Cl1 Zn1 2.2174(12) .
Cl2 Zn2 2.2228(16) .
N1 Zn1 2.058(3) .
N2 Zn2 2.062(3) .
O1 H1A 0.8200 .
Zn1 N1 2.058(3) 2_565
Zn1 Cl1 2.2174(12) 2_565
Zn2 N2 2.062(3) 2
Zn2 Cl2 2.2228(16) 2
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O2 0.82 1.80 2.616(4) 173.3 5_467
O3 H3A O3 0.81 1.53 1.93(8) 106.8 4_556
