#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210638.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_7210638
loop_
_publ_author_name
'Zhou, Jianliang'
'Wang, Yuanyuan'
'Qin, Ling'
'Zhang, Mingdao'
'Yang, Qingxiang'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, characterizations and properties of five new metal--organic
 complexes based on flexible ligand 4,4′-(phenylazanediyl)dibenzoic
 acid
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              616
_journal_paper_doi               10.1039/c2ce26521d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C38 H27 N5 O4 Zn'
_chemical_formula_sum            'C38 H27 N5 O4 Zn'
_chemical_formula_weight         683.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.959(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.972(3)
_cell_length_b                   12.043(4)
_cell_length_c                   27.792(8)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.8245
_cell_measurement_theta_min      2.428
_cell_volume                     3947(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26485
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6922
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0756
_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)+(0.0998P)²+5.3641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                5397
_reflns_number_total             6922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26521d.txt
_cod_data_source_block           wyy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     ' -P 2yn '
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7210638
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
N5 N 1.0896(3) -0.4381(3) 0.57562(14) 0.0281(9) Uani 1 1 d .
C38 C 1.0318(4) -0.5123(4) 0.59888(19) 0.0316(11) Uani 1 1 d .
H38 H 1.0548 -0.5848 0.6066 0.038 Uiso 1 1 calc R
C1 C 0.5801(6) 0.8876(7) 0.2470(3) 0.070(2) Uani 1 1 d .
H1 H 0.6513 0.9079 0.2410 0.084 Uiso 1 1 calc R
C2 C 0.5418(6) 0.9282(7) 0.2871(3) 0.0647(19) Uani 1 1 d .
H2 H 0.5873 0.9766 0.3080 0.078 Uiso 1 1 calc R
C3 C 0.4361(6) 0.8986(6) 0.2971(2) 0.0561(16) Uani 1 1 d .
H3 H 0.4104 0.9264 0.3244 0.067 Uiso 1 1 calc R
C4 C 0.3686(4) 0.8255(5) 0.2647(2) 0.0433(14) Uani 1 1 d .
C5 C 0.4068(5) 0.7853(6) 0.2254(2) 0.0547(16) Uani 1 1 d .
H5 H 0.3617 0.7363 0.2046 0.066 Uiso 1 1 calc R
C6 C 0.5125(6) 0.8157(7) 0.2153(2) 0.0637(19) Uani 1 1 d .
H6 H 0.5375 0.7884 0.1877 0.076 Uiso 1 1 calc R
C7 C 0.1654(4) 0.8139(4) 0.23418(19) 0.0352(11) Uani 1 1 d .
C8 C 0.0743(5) 0.7406(5) 0.2275(2) 0.0450(14) Uani 1 1 d .
H8 H 0.0734 0.6820 0.2492 0.054 Uiso 1 1 calc R
C9 C -0.0155(5) 0.7537(5) 0.1887(2) 0.0462(14) Uani 1 1 d .
H9 H -0.0752 0.7032 0.1843 0.055 Uiso 1 1 calc R
C10 C -0.0158(5) 0.8414(4) 0.1569(2) 0.0418(13) Uani 1 1 d U
C11 C 0.0697(5) 0.9128(5) 0.1641(2) 0.0459(14) Uani 1 1 d .
H11 H 0.0665 0.9742 0.1436 0.055 Uiso 1 1 calc R
C12 C 0.1659(5) 0.9006(5) 0.20155(19) 0.0404(12) Uani 1 1 d .
H12 H 0.2271 0.9491 0.2040 0.049 Uiso 1 1 calc R
C13 C -0.1202(6) 0.8558(5) 0.1156(2) 0.0488(15) Uani 1 1 d U
C14 C 0.2409(4) 0.7664(4) 0.31994(18) 0.0333(11) Uani 1 1 d .
C15 C 0.1478(4) 0.8032(4) 0.33852(19) 0.0370(12) Uani 1 1 d .
H15 H 0.0942 0.8481 0.3195 0.044 Uiso 1 1 calc R
C16 C 0.1337(4) 0.7739(4) 0.38508(18) 0.0315(11) Uani 1 1 d .
H16 H 0.0715 0.8011 0.3973 0.038 Uiso 1 1 calc R
C17 C 0.2098(4) 0.7048(4) 0.41412(16) 0.0232(9) Uani 1 1 d .
C18 C 0.3021(4) 0.6650(4) 0.39428(18) 0.0312(11) Uani 1 1 d .
H18 H 0.3537 0.6172 0.4127 0.037 Uiso 1 1 calc R
C19 C 0.3180(4) 0.6955(4) 0.34780(18) 0.0329(11) Uani 1 1 d .
H19 H 0.3799 0.6685 0.3353 0.039 Uiso 1 1 calc R
C20 C 0.1931(4) 0.6733(4) 0.46478(17) 0.0290(10) Uani 1 1 d .
C21 C 0.3417(4) 0.3202(4) 0.55210(19) 0.0320(11) Uani 1 1 d .
H21 H 0.4121 0.3547 0.5591 0.038 Uiso 1 1 calc R
C22 C 0.2114(4) 0.1914(4) 0.53756(18) 0.0321(11) Uani 1 1 d .
H22 H 0.1750 0.1231 0.5327 0.039 Uiso 1 1 calc R
C23 C 0.1617(4) 0.2915(4) 0.53526(18) 0.0323(11) Uani 1 1 d .
H23 H 0.0839 0.3044 0.5286 0.039 Uiso 1 1 calc R
C24 C 0.4134(4) 0.1261(4) 0.55603(18) 0.0295(10) Uani 1 1 d .
C25 C 0.5193(4) 0.1475(4) 0.54251(19) 0.0315(11) Uani 1 1 d .
H25 H 0.5330 0.2150 0.5284 0.038 Uiso 1 1 calc R
C26 C 0.6020(4) 0.0679(4) 0.5504(2) 0.0328(11) Uani 1 1 d .
H26 H 0.6719 0.0819 0.5413 0.039 Uiso 1 1 calc R
C27 C 0.5841(4) -0.0338(4) 0.57172(18) 0.0294(11) Uani 1 1 d .
C28 C 0.4788(4) -0.0543(4) 0.5842(2) 0.0354(12) Uani 1 1 d .
H28 H 0.4653 -0.1224 0.5979 0.042 Uiso 1 1 calc R
C29 C 0.3928(4) 0.0250(4) 0.5766(2) 0.0337(11) Uani 1 1 d .
H29 H 0.3226 0.0104 0.5853 0.040 Uiso 1 1 calc R
C30 C 0.6746(4) -0.1195(4) 0.57977(18) 0.0295(10) Uani 1 1 d .
C31 C 0.7886(4) -0.0885(4) 0.59219(19) 0.0326(11) Uani 1 1 d .
H31 H 0.8075 -0.0140 0.5970 0.039 Uiso 1 1 calc R
C32 C 0.8739(4) -0.1680(4) 0.59737(19) 0.0334(11) Uani 1 1 d .
H32 H 0.9494 -0.1470 0.6062 0.040 Uiso 1 1 calc R
C33 C 0.8457(4) -0.2786(4) 0.58930(17) 0.0264(10) Uani 1 1 d .
C34 C 0.7351(4) -0.3128(4) 0.57806(17) 0.0297(10) Uani 1 1 d .
H34 H 0.7175 -0.3877 0.5735 0.036 Uiso 1 1 calc R
C35 C 0.6491(4) -0.2328(4) 0.57353(18) 0.0319(11) Uani 1 1 d .
H35 H 0.5737 -0.2551 0.5662 0.038 Uiso 1 1 calc R
C36 C 1.0292(4) -0.3459(4) 0.57219(17) 0.0277(10) Uani 1 1 d .
H36 H 1.0497 -0.2804 0.5583 0.033 Uiso 1 1 calc R
C37 C 0.9359(4) -0.4656(4) 0.60922(19) 0.0314(11) Uani 1 1 d .
H37 H 0.8820 -0.4984 0.6251 0.038 Uiso 1 1 calc R
N1 N 0.2568(4) 0.7977(4) 0.27288(16) 0.0439(12) Uani 1 1 d .
N2 N 0.2450(3) 0.3728(3) 0.54451(14) 0.0310(9) Uani 1 1 d .
N3 N 0.3265(3) 0.2090(3) 0.54843(15) 0.0288(9) Uani 1 1 d .
N4 N 0.9354(3) -0.3587(3) 0.59113(13) 0.0248(8) Uani 1 1 d .
O1 O 0.2545(3) 0.5927(3) 0.48450(13) 0.0375(8) Uani 1 1 d .
O2 O 0.1246(3) 0.7243(3) 0.48449(13) 0.0401(9) Uani 1 1 d .
O3 O -0.1890(4) 0.7815(4) 0.1057(2) 0.0773(16) Uani 1 1 d .
O4 O -0.1210(4) 0.9446(4) 0.09304(19) 0.0661(14) Uani 1 1 d .
Zn1 Zn 0.23402(4) 0.54213(4) 0.54878(2) 0.0271(2) Uani 1 1 d .
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
C36 N5 C38 105.6(4) . .
C36 N5 Zn1 124.6(3) . 1_645
C38 N5 Zn1 129.7(3) . 1_645
C37 C38 N5 110.4(4) . .
C37 C38 H38 124.8 . .
N5 C38 H38 124.8 . .
C2 C1 C6 120.0(7) . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C1 C2 C3 121.1(7) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C2 C3 C4 118.4(7) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C5 C4 C3 120.4(5) . .
C5 C4 N1 120.1(5) . .
C3 C4 N1 119.5(6) . .
C4 C5 C6 121.2(6) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C1 C6 C5 119.0(7) . .
C1 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C12 C7 C8 118.9(5) . .
C12 C7 N1 120.9(5) . .
C8 C7 N1 120.1(5) . .
C7 C8 C9 120.9(5) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C10 C9 C8 120.0(6) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 118.9(5) . .
C11 C10 C13 122.8(5) . .
C9 C10 C13 118.2(5) . .
C10 C11 C12 123.5(5) . .
C10 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C7 C12 C11 117.6(5) . .
C7 C12 H12 121.2 . .
C11 C12 H12 121.2 . .
O3 C13 O4 125.1(6) . .
O3 C13 C10 120.9(6) . .
O4 C13 C10 113.9(6) . .
C15 C14 C19 119.3(4) . .
C15 C14 N1 120.7(4) . .
C19 C14 N1 119.9(5) . .
C14 C15 C16 120.4(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C17 121.7(4) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C16 C17 C18 117.4(4) . .
C16 C17 C20 121.1(4) . .
C18 C17 C20 121.6(4) . .
C19 C18 C17 121.3(4) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C14 119.8(4) . .
C18 C19 H19 120.1 . .
C14 C19 H19 120.1 . .
O2 C20 O1 124.5(5) . .
O2 C20 C17 119.9(4) . .
O1 C20 C17 115.6(4) . .
N2 C21 N3 111.4(4) . .
N2 C21 H21 124.3 . .
N3 C21 H21 124.3 . .
C23 C22 N3 107.0(4) . .
C23 C22 H22 126.5 . .
N3 C22 H22 126.5 . .
C22 C23 N2 109.0(4) . .
C22 C23 H23 125.5 . .
N2 C23 H23 125.5 . .
C29 C24 C25 120.3(4) . .
C29 C24 N3 119.8(4) . .
C25 C24 N3 119.9(4) . .
C26 C25 C24 119.3(4) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C25 C26 C27 121.5(5) . .
C25 C26 H26 119.2 . .
C27 C26 H26 119.2 . .
C28 C27 C26 118.5(4) . .
C28 C27 C30 120.6(4) . .
C26 C27 C30 120.8(4) . .
C27 C28 C29 121.3(5) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C24 C29 C28 119.0(5) . .
C24 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C31 C30 C35 118.1(4) . .
C31 C30 C27 120.5(4) . .
C35 C30 C27 121.3(4) . .
C32 C31 C30 120.7(4) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C33 C32 C31 119.6(5) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C34 C33 C32 121.7(4) . .
C34 C33 N4 119.5(4) . .
C32 C33 N4 118.8(4) . .
C33 C34 C35 118.7(4) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
C34 C35 C30 121.2(5) . .
C34 C35 H35 119.4 . .
C30 C35 H35 119.4 . .
N5 C36 N4 111.4(4) . .
N5 C36 H36 124.3 . .
N4 C36 H36 124.3 . .
C38 C37 N4 105.1(4) . .
C38 C37 H37 127.4 . .
N4 C37 H37 127.4 . .
C14 N1 C7 122.3(4) . .
C14 N1 C4 119.3(4) . .
C7 N1 C4 118.0(4) . .
C21 N2 C23 106.0(4) . .
C21 N2 Zn1 122.6(3) . .
C23 N2 Zn1 131.4(3) . .
C21 N3 C22 106.6(4) . .
C21 N3 C24 126.5(4) . .
C22 N3 C24 126.9(4) . .
C36 N4 C37 107.5(4) . .
C36 N4 C33 125.8(4) . .
C37 N4 C33 126.5(4) . .
C20 O1 Zn1 118.4(3) . .
C13 O4 Zn1 108.5(4) . 4_575
O1 Zn1 O4 108.3(2) . 4_676
O1 Zn1 N5 123.87(15) . 1_465
O4 Zn1 N5 118.9(2) 4_676 1_465
O1 Zn1 N2 103.83(16) . .
O4 Zn1 N2 93.38(18) 4_676 .
N5 Zn1 N2 101.97(16) 1_465 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 C36 1.319(6) .
N5 C38 1.361(7) .
N5 Zn1 2.012(4) 1_645
C38 C37 1.353(7) .
C38 H38 0.9300 .
C1 C2 1.365(11) .
C1 C6 1.391(11) .
C1 H1 0.9300 .
C2 C3 1.388(9) .
C2 H2 0.9300 .
C3 C4 1.408(9) .
C3 H3 0.9300 .
C4 C5 1.346(9) .
C4 N1 1.435(7) .
C5 C6 1.392(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.383(8) .
C7 C8 1.390(7) .
C7 N1 1.409(6) .
C8 C9 1.394(7) .
C8 H8 0.9300 .
C9 C10 1.377(8) .
C9 H9 0.9300 .
C10 C11 1.325(8) .
C10 C13 1.553(8) .
C11 C12 1.420(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O3 1.215(8) .
C13 O4 1.239(8) .
C14 C15 1.379(7) .
C14 C19 1.391(7) .
C14 N1 1.405(6) .
C15 C16 1.380(7) .
C15 H15 0.9300 .
C16 C17 1.385(7) .
C16 H16 0.9300 .
C17 C18 1.401(7) .
C17 C20 1.505(6) .
C18 C19 1.387(7) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 O2 1.227(6) .
C20 O1 1.282(6) .
C21 N2 1.304(6) .
C21 N3 1.353(6) .
C21 H21 0.9300 .
C22 C23 1.341(7) .
C22 N3 1.375(6) .
C22 H22 0.9300 .
C23 N2 1.390(6) .
C23 H23 0.9300 .
C24 C29 1.385(7) .
C24 C25 1.407(7) .
C24 N3 1.431(6) .
C25 C26 1.369(7) .
C25 H25 0.9300 .
C26 C27 1.393(7) .
C26 H26 0.9300 .
C27 C28 1.386(7) .
C27 C30 1.485(6) .
C28 C29 1.394(7) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.400(7) .
C30 C35 1.402(7) .
C31 C32 1.388(7) .
C31 H31 0.9300 .
C32 C33 1.382(7) .
C32 H32 0.9300 .
C33 C34 1.370(7) .
C33 N4 1.438(6) .
C34 C35 1.400(6) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 N4 1.330(6) .
C36 H36 0.9300 .
C37 N4 1.381(6) .
C37 H37 0.9300 .
N2 Zn1 2.048(4) .
O1 Zn1 1.943(4) .
O4 Zn1 1.953(5) 4_575
Zn1 O4 1.953(5) 4_676
Zn1 N5 2.012(4) 1_465
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 28 6 ' '
2 0.000 1.000 0.500 114 38 ' '
3 0.229 0.052 0.297 18 1 ' '
4 0.270 0.552 0.203 18 1 ' '
5 0.500 0.500 1.000 114 38 ' '
6 0.500 0.500 0.500 28 6 ' '
7 0.729 0.448 0.797 18 1 ' '
8 0.770 0.948 0.703 18 1 ' '
