#------------------------------------------------------------------------------
#$Date: 2016-06-30 10:02:00 +0300 (Thu, 30 Jun 2016) $
#$Revision: 184070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/57/7225761.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_7225761
loop_
_publ_author_name
'kang, zhenhui'
'Li, Kaixuan'
'hu, hai liang'
'Liu, Beibei'
'Lin, Xiaoling'
'Huang, Hui'
'liu, yang'
_publ_section_title
;
 Coordinate-polymerized organic ligand towards efficient catalyst for
 selective hydrocarbons oxidation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA12422D
_journal_year                    2016
_chemical_formula_moiety         'C35 H30 N4 O6 Zn'
_chemical_formula_sum            'C35 H30 N4 O6 Zn'
_chemical_formula_weight         668.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-04 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.874(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2829(7)
_cell_length_b                   14.9256(8)
_cell_length_c                   20.7045(9)
_cell_measurement_reflns_used    3262
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.321
_cell_measurement_theta_min      2.777
_cell_volume                     3075.7(3)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16101
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+3.2843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                4039
_reflns_number_total             5410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra12422d2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7225761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Zn1 Zn 0.44161(4) 0.33919(3) 0.30840(2) 0.03655(15) Uani 1 1 d .
O1 O 0.4090(5) 0.2338(2) 0.3537(2) 0.0894(12) Uani 1 1 d U
O2 O 0.5924(4) 0.2900(3) 0.4600(3) 0.1024(15) Uani 1 1 d U
O3 O 0.3947(3) 0.0729(2) 0.51441(18) 0.0612(8) Uani 1 1 d .
O4 O 0.2410(4) 0.3609(3) 0.1426(2) 0.1008(14) Uani 1 1 d U
O5 O 0.4145(4) 0.2768(2) 0.21675(19) 0.0698(9) Uani 1 1 d .
O6 O 0.3144(3) 0.1542(2) 0.01023(18) 0.0599(8) Uani 1 1 d .
N1 N 0.3356(3) 0.43490(19) 0.32081(17) 0.0362(7) Uani 1 1 d .
N2 N 0.5930(3) 0.4245(2) 0.32799(18) 0.0405(7) Uani 1 1 d .
N3 N 0.5309(4) 0.0808(2) 0.5789(2) 0.0596(10) Uani 1 1 d .
N4 N 0.1813(4) 0.1839(2) -0.0400(2) 0.0592(10) Uani 1 1 d .
C1 C 0.7013(4) 0.4466(3) 0.4007(2) 0.0457(9) Uani 1 1 d .
H1A H 0.7137 0.4200 0.4452 0.055 Uiso 1 1 calc R
C2 C 0.7960(4) 0.5083(3) 0.4116(2) 0.0453(9) Uani 1 1 d .
H2A H 0.8694 0.5228 0.4629 0.054 Uiso 1 1 calc R
C3 C 0.7814(4) 0.5483(2) 0.3462(2) 0.0426(9) Uani 1 1 d .
C4 C 0.6665(4) 0.5255(3) 0.2708(3) 0.0550(11) Uani 1 1 d .
H4A H 0.6509 0.5520 0.2254 0.066 Uiso 1 1 calc R
C5 C 0.5775(4) 0.4644(3) 0.2640(3) 0.0510(10) Uani 1 1 d .
H5A H 0.5029 0.4493 0.2133 0.061 Uiso 1 1 calc R
C6 C 0.2422(4) 0.4879(2) 0.2617(2) 0.0428(9) Uani 1 1 d .
H6A H 0.2284 0.4843 0.2126 0.051 Uiso 1 1 calc R
C7 C 0.1654(4) 0.5477(3) 0.2699(2) 0.0436(9) Uani 1 1 d .
H7A H 0.1020 0.5832 0.2270 0.052 Uiso 1 1 calc R
C8 C 0.1828(4) 0.5548(2) 0.3426(2) 0.0375(8) Uani 1 1 d .
C9 C 0.2842(4) 0.5023(3) 0.4052(2) 0.0471(10) Uani 1 1 d .
H9A H 0.3029 0.5069 0.4556 0.057 Uiso 1 1 calc R
C10 C 0.3565(4) 0.4436(3) 0.3926(2) 0.0477(10) Uani 1 1 d .
H10A H 0.4224 0.4086 0.4349 0.057 Uiso 1 1 calc R
C11 C 0.0929(4) 0.6128(2) 0.3527(3) 0.0442(9) Uani 1 1 d .
H11A H 0.0505 0.6584 0.3115 0.053 Uiso 1 1 calc R
H11B H 0.1458 0.6425 0.4041 0.053 Uiso 1 1 calc R
C12 C -0.0150(4) 0.5536(2) 0.3469(3) 0.0424(9) Uani 1 1 d .
H12A H 0.0284 0.5087 0.3887 0.051 Uiso 1 1 calc R
H12B H -0.0654 0.5228 0.2960 0.051 Uiso 1 1 calc R
C13 C 0.8865(4) 0.6090(3) 0.3550(3) 0.0472(10) Uani 1 1 d .
H13A H 0.9356 0.6381 0.4067 0.057 Uiso 1 1 calc R
H13B H 0.8442 0.6551 0.3143 0.057 Uiso 1 1 calc R
C14 C 0.5022(6) 0.2349(3) 0.4275(3) 0.0662(14) Uani 1 1 d .
C15 C 0.4867(5) 0.1653(3) 0.4748(3) 0.0493(10) Uani 1 1 d .
C16 C 0.3725(5) 0.1240(3) 0.4533(3) 0.0562(11) Uani 1 1 d .
C17 C 0.5854(5) 0.1352(3) 0.5544(3) 0.0504(10) Uani 1 1 d .
C18 C 0.7306(5) 0.1503(3) 0.6077(3) 0.0570(11) Uani 1 1 d .
C19 C 0.7946(6) 0.1614(3) 0.6914(3) 0.0734(14) Uani 1 1 d U
H19A H 0.7443 0.1630 0.7117 0.088 Uiso 1 1 calc R
C20 C 0.9362(6) 0.1699(3) 0.7424(4) 0.0899(18) Uani 1 1 d U
H20A H 0.9793 0.1771 0.7969 0.108 Uiso 1 1 calc R
C21 C 1.0103(6) 0.1677(3) 0.7128(5) 0.092(2) Uani 1 1 d U
H21A H 1.1032 0.1741 0.7470 0.111 Uiso 1 1 calc R
C22 C 0.9473(6) 0.1558(3) 0.6314(4) 0.0853(17) Uani 1 1 d U
H22A H 0.9994 0.1533 0.6122 0.102 Uiso 1 1 calc R
C23 C 0.8077(5) 0.1477(3) 0.5778(4) 0.0702(14) Uani 1 1 d U
H23A H 0.7669 0.1406 0.5235 0.084 Uiso 1 1 calc R
C24 C 0.2311(5) 0.1192(4) 0.3798(3) 0.0779(15) Uani 1 1 d .
H24A H 0.2220 0.1566 0.3391 0.117 Uiso 1 1 calc R
H24B H 0.1707 0.1396 0.3918 0.117 Uiso 1 1 calc R
H24C H 0.2099 0.0584 0.3612 0.117 Uiso 1 1 calc R
C25 C 0.3132(5) 0.3002(3) 0.1507(3) 0.0490(10) Uani 1 1 d .
C26 C 0.2857(4) 0.2493(2) 0.0814(2) 0.0408(9) Uani 1 1 d .
C27 C 0.3748(4) 0.1932(3) 0.0826(2) 0.0461(9) Uani 1 1 d .
C28 C 0.1645(4) 0.2409(3) 0.0022(2) 0.0461(9) Uani 1 1 d .
C29 C 0.0323(5) 0.2827(3) -0.0370(2) 0.0522(10) Uani 1 1 d .
C30 C -0.0834(5) 0.2322(4) -0.0825(3) 0.0754(14) Uani 1 1 d U
H30A H -0.0767 0.1706 -0.0863 0.090 Uiso 1 1 calc R
C31 C -0.2112(6) 0.2721(4) -0.1233(4) 0.0877(17) Uani 1 1 d U
H31A H -0.2887 0.2377 -0.1543 0.105 Uiso 1 1 calc R
C32 C -0.2192(6) 0.3645(4) -0.1162(3) 0.0832(16) Uani 1 1 d U
H32A H -0.3024 0.3918 -0.1396 0.100 Uiso 1 1 calc R
C33 C -0.1037(7) 0.4153(4) -0.0744(3) 0.0908(19) Uani 1 1 d U
H33A H -0.1103 0.4773 -0.0735 0.109 Uiso 1 1 calc R
C34 C 0.0215(6) 0.3760(3) -0.0339(3) 0.0785(16) Uani 1 1 d U
H34A H 0.0985 0.4112 -0.0047 0.094 Uiso 1 1 calc R
C35 C 0.5159(5) 0.1666(3) 0.1421(3) 0.0691(13) Uani 1 1 d .
H35A H 0.5421 0.1243 0.1186 0.104 Uiso 1 1 calc R
H35B H 0.5250 0.1397 0.1871 0.104 Uiso 1 1 calc R
H35C H 0.5725 0.2186 0.1592 0.104 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'
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'
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
O5 Zn1 O1 96.57(14) . .
O5 Zn1 N1 133.90(14) . .
O1 Zn1 N1 100.01(14) . .
O5 Zn1 N2 95.99(13) . .
O1 Zn1 N2 142.49(16) . .
N1 Zn1 N2 96.28(12) . .
C14 O1 Zn1 105.6(4) . .
C16 O3 N3 108.3(3) . .
C25 O5 Zn1 115.1(3) . .
C27 O6 N4 109.3(3) . .
C6 N1 C10 117.0(3) . .
C6 N1 Zn1 124.4(2) . .
C10 N1 Zn1 118.5(2) . .
C1 N2 C5 117.8(3) . .
C1 N2 Zn1 123.6(3) . .
C5 N2 Zn1 118.5(3) . .
C17 N3 O3 106.0(3) . .
C28 N4 O6 106.3(3) . .
N2 C1 C2 122.0(4) . .
N2 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C3 C2 C1 120.4(4) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 C3 C4 116.9(4) . .
C2 C3 C13 122.0(4) . .
C4 C3 C13 121.0(4) . .
C5 C4 C3 119.9(4) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
N2 C5 C4 123.1(4) . .
N2 C5 H5A 118.5 . .
C4 C5 H5A 118.5 . .
N1 C6 C7 123.4(4) . .
N1 C6 H6A 118.3 . .
C7 C6 H6A 118.3 . .
C6 C7 C8 119.9(4) . .
C6 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
C7 C8 C9 116.6(3) . .
C7 C8 C11 122.1(3) . .
C9 C8 C11 121.3(3) . .
C10 C9 C8 120.3(4) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
N1 C10 C9 122.6(4) . .
N1 C10 H10A 118.7 . .
C9 C10 H10A 118.7 . .
C8 C11 C12 109.0(3) . .
C8 C11 H11A 109.9 . .
C12 C11 H11A 109.9 . .
C8 C11 H11B 109.9 . .
C12 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
C11 C12 C13 112.1(3) . 1_455
C11 C12 H12A 109.2 . .
C13 C12 H12A 109.2 1_455 .
C11 C12 H12B 109.2 . .
C13 C12 H12B 109.2 1_455 .
H12A C12 H12B 107.9 . .
C3 C13 C12 109.6(3) . 1_655
C3 C13 H13A 109.8 . .
C12 C13 H13A 109.8 1_655 .
C3 C13 H13B 109.8 . .
C12 C13 H13B 109.8 1_655 .
H13A C13 H13B 108.2 . .
O2 C14 O1 124.4(5) . .
O2 C14 C15 121.6(5) . .
O1 C14 C15 113.9(5) . .
C16 C15 C17 104.5(4) . .
C16 C15 C14 127.0(4) . .
C17 C15 C14 128.2(4) . .
C15 C16 O3 110.3(4) . .
C15 C16 C24 136.1(4) . .
O3 C16 C24 113.5(4) . .
N3 C17 C15 110.9(4) . .
N3 C17 C18 118.1(4) . .
C15 C17 C18 130.9(4) . .
C23 C18 C19 120.2(5) . .
C23 C18 C17 120.2(5) . .
C19 C18 C17 119.4(4) . .
C20 C19 C18 118.5(6) . .
C20 C19 H19A 120.8 . .
C18 C19 H19A 120.8 . .
C21 C20 C19 120.9(7) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C20 C21 C22 120.2(6) . .
C20 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C21 C22 C23 121.6(6) . .
C21 C22 H22A 119.2 . .
C23 C22 H22A 119.2 . .
C22 C23 C18 118.6(6) . .
C22 C23 H23A 120.7 . .
C18 C23 H23A 120.7 . .
C16 C24 H24A 109.5 . .
C16 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C16 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O4 C25 O5 122.9(4) . .
O4 C25 C26 121.3(4) . .
O5 C25 C26 115.8(4) . .
C27 C26 C28 104.5(3) . .
C27 C26 C25 124.9(4) . .
C28 C26 C25 130.4(4) . .
O6 C27 C26 109.3(4) . .
O6 C27 C35 115.0(4) . .
C26 C27 C35 135.8(4) . .
N4 C28 C26 110.6(4) . .
N4 C28 C29 117.5(4) . .
C26 C28 C29 131.9(3) . .
C30 C29 C34 119.0(5) . .
C30 C29 C28 120.7(4) . .
C34 C29 C28 120.1(4) . .
C29 C30 C31 121.3(5) . .
C29 C30 H30A 119.4 . .
C31 C30 H30A 119.4 . .
C32 C31 C30 118.5(6) . .
C32 C31 H31A 120.7 . .
C30 C31 H31A 120.7 . .
C33 C32 C31 120.0(6) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 121.3(6) . .
C32 C33 H33A 119.4 . .
C34 C33 H33A 119.4 . .
C33 C34 C29 119.7(5) . .
C33 C34 H34A 120.1 . .
C29 C34 H34A 120.1 . .
C27 C35 H35A 109.5 . .
C27 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C27 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.959(3) .
Zn1 O1 1.990(4) .
Zn1 N1 2.048(3) .
Zn1 N2 2.088(3) .
O1 C14 1.262(6) .
O2 C14 1.218(7) .
O3 C16 1.361(5) .
O3 N3 1.406(5) .
O4 C25 1.209(5) .
O5 C25 1.243(5) .
O6 C27 1.353(5) .
O6 N4 1.399(5) .
N1 C6 1.340(5) .
N1 C10 1.357(5) .
N2 C1 1.341(5) .
N2 C5 1.360(5) .
N3 C17 1.326(5) .
N4 C28 1.319(5) .
C1 C2 1.393(5) .
C1 H1A 0.9300 .
C2 C3 1.393(5) .
C2 H2A 0.9300 .
C3 C4 1.401(6) .
C3 C13 1.499(5) .
C4 C5 1.367(6) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.379(5) .
C6 H6A 0.9300 .
C7 C8 1.394(5) .
C7 H7A 0.9300 .
C8 C9 1.398(5) .
C8 C11 1.511(5) .
C9 C10 1.376(5) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.539(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.553(5) 1_455
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C12 1.553(5) 1_655
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.514(6) .
C15 C16 1.347(6) .
C15 C17 1.431(6) .
C16 C24 1.497(7) .
C17 C18 1.463(6) .
C18 C23 1.403(7) .
C18 C19 1.433(7) .
C19 C20 1.416(8) .
C19 H19A 0.9300 .
C20 C21 1.365(9) .
C20 H20A 0.9300 .
C21 C22 1.394(9) .
C21 H21A 0.9300 .
C22 C23 1.399(8) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.478(5) .
C26 C27 1.366(5) .
C26 C28 1.435(6) .
C27 C35 1.476(6) .
C28 C29 1.463(6) .
C29 C30 1.381(7) .
C29 C34 1.405(6) .
C30 C31 1.407(7) .
C30 H30A 0.9300 .
C31 C32 1.397(8) .
C31 H31A 0.9300 .
C32 C33 1.377(8) .
C32 H32A 0.9300 .
C33 C34 1.379(8) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
