#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:10:10 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/58/7055893.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_7055893
loop_
_publ_author_name
'Li, Huijun'
'Wang, Yuan'
'He, Yaling'
'Xu, Zhouqing'
'Zhao, Xiaolei'
'Han, Yi'
_publ_section_title
;
 Synthesis of several novel coordination complexes: ion exchange, magnetic
 and photocatalytic studies
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1046
_journal_paper_doi               10.1039/C6NJ02863B
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C26 H21 N3 O7 Zn'
_chemical_formula_weight         552.83
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6847(5)
_cell_length_b                   18.8160(11)
_cell_length_c                   14.1392(9)
_cell_measurement_reflns_used    4175
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.249
_cell_measurement_theta_min      0.997
_cell_volume                     2309.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10268
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.802
_exptl_absorpt_coefficient_mu    1.119
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3131
_reflns_number_total             4175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj02863b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7055892--7055899.cif.'
_cod_database_code               7055893
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
H1WA H 0.600(4) 0.7639(19) 0.568(2) 0.058(13) Uiso 1 1 d . .
H1A H 0.461(4) 0.8397(18) 1.039(2) 0.066(12) Uiso 1 1 d . .
Zn1 Zn 0.32303(3) 0.85009(2) 0.87950(2) 0.02717(11) Uani 1 1 d . .
C1 C 0.4582(3) 0.71754(14) 0.83905(18) 0.0310(6) Uani 1 1 d . .
C2 C 0.4474(3) 0.63767(13) 0.83732(19) 0.0281(6) Uani 1 1 d . .
C3 C 0.5051(3) 0.59898(13) 0.76287(18) 0.0301(6) Uani 1 1 d . .
H3 H 0.5542 0.6223 0.7144 0.036 Uiso 1 1 calc R U
C4 C 0.4899(3) 0.52575(14) 0.76048(18) 0.0294(6) Uani 1 1 d . .
C5 C 0.5508(3) 0.48307(14) 0.67980(19) 0.0312(6) Uani 1 1 d . .
C6 C 0.4201(3) 0.49029(14) 0.83431(18) 0.0300(6) Uani 1 1 d . .
H6 H 0.4117 0.4410 0.8332 0.036 Uiso 1 1 calc R U
C7 C 0.3631(3) 0.52845(13) 0.90942(18) 0.0286(6) Uani 1 1 d . .
C8 C 0.3761(3) 0.60207(13) 0.90955(18) 0.0287(6) Uani 1 1 d . .
H8 H 0.3362 0.6279 0.9591 0.034 Uiso 1 1 calc R U
C9 C 0.2028(3) 0.53731(13) 1.05275(18) 0.0334(7) Uani 1 1 d . .
H9A H 0.1289 0.5688 1.0214 0.040 Uiso 1 1 calc R U
H9B H 0.2737 0.5653 1.0920 0.040 Uiso 1 1 calc R U
C10 C 0.2699(3) 0.42274(14) 1.00028(18) 0.0313(6) Uani 1 1 d . .
C11 C 0.1672(3) 0.41576(14) 1.07998(18) 0.0319(6) Uani 1 1 d . .
C12 C 0.1235(3) 0.48223(14) 1.10999(18) 0.0334(7) Uani 1 1 d . .
C13 C 0.0193(3) 0.49066(16) 1.1803(2) 0.0437(8) Uani 1 1 d . .
H13 H -0.0096 0.5357 1.2002 0.052 Uiso 1 1 calc R U
C14 C -0.0414(4) 0.43006(17) 1.2208(2) 0.0492(8) Uani 1 1 d . .
H14 H -0.1138 0.4344 1.2674 0.059 Uiso 1 1 calc R U
C15 C 0.0048(4) 0.36317(17) 1.1924(2) 0.0516(9) Uani 1 1 d . .
H15 H -0.0359 0.3232 1.2210 0.062 Uiso 1 1 calc R U
C16 C 0.1104(4) 0.35479(16) 1.1224(2) 0.0429(7) Uani 1 1 d . .
H16 H 0.1426 0.3098 1.1041 0.051 Uiso 1 1 calc R U
C17 C 0.2300(4) 0.79855(14) 0.67104(19) 0.0398(7) Uani 1 1 d . .
H17 H 0.3356 0.7974 0.6621 0.048 Uiso 1 1 calc R U
C18 C 0.1324(4) 0.77482(17) 0.5994(2) 0.0477(8) Uani 1 1 d . .
H18 H 0.1713 0.7580 0.5432 0.057 Uiso 1 1 calc R U
C19 C -0.0232(4) 0.77634(17) 0.6122(2) 0.0512(8) Uani 1 1 d . .
H19 H -0.0914 0.7597 0.5651 0.061 Uiso 1 1 calc R U
C20 C -0.0776(4) 0.80266(15) 0.6954(2) 0.0451(8) Uani 1 1 d . .
H20 H -0.1829 0.8048 0.7050 0.054 Uiso 1 1 calc R U
C21 C 0.0270(3) 0.82600(14) 0.76479(19) 0.0318(6) Uani 1 1 d . .
C22 C -0.0198(3) 0.85674(13) 0.85617(19) 0.0327(6) Uani 1 1 d . .
C23 C -0.1721(3) 0.87187(18) 0.8752(2) 0.0507(9) Uani 1 1 d . .
H23 H -0.2504 0.8612 0.8311 0.061 Uiso 1 1 calc R U
C24 C -0.2057(4) 0.90277(19) 0.9601(3) 0.0610(10) Uani 1 1 d . .
H24 H -0.3070 0.9139 0.9735 0.073 Uiso 1 1 calc R U
C25 C -0.0894(4) 0.91700(18) 1.0245(2) 0.0534(9) Uani 1 1 d . .
H25 H -0.1101 0.9378 1.0823 0.064 Uiso 1 1 calc R U
C26 C 0.0592(3) 0.90004(16) 1.0024(2) 0.0430(8) Uani 1 1 d . .
H26 H 0.1382 0.9092 1.0468 0.052 Uiso 1 1 calc R U
N1 N 0.1793(3) 0.82336(12) 0.75344(15) 0.0326(5) Uani 1 1 d . .
N2 N 0.0950(3) 0.87084(11) 0.91962(15) 0.0322(5) Uani 1 1 d . .
N3 N 0.2853(3) 0.49480(11) 0.98386(15) 0.0310(5) Uani 1 1 d . .
O1 O 0.4081(3) 0.87212(11) 1.01679(14) 0.0378(5) Uani 1 1 d . .
H1B H 0.4492 0.9114 1.0178 0.057 Uiso 1 1 calc R U
O2 O 0.5423(2) 0.74873(10) 0.78360(14) 0.0421(5) Uani 1 1 d . .
O3 O 0.3738(2) 0.74872(9) 0.89841(12) 0.0370(5) Uani 1 1 d . .
O4 O 0.5825(3) 0.51281(10) 0.60565(14) 0.0593(7) Uani 1 1 d . .
O5 O 0.5624(2) 0.41694(9) 0.69467(13) 0.0411(5) Uani 1 1 d . .
O6 O 0.3284(2) 0.37477(10) 0.95483(13) 0.0412(5) Uani 1 1 d . .
O1W O 0.5919(3) 0.73014(14) 0.5939(2) 0.0522(6) Uani 1 1 d . .
H1WB H 0.581(5) 0.735(2) 0.655(3) 0.13(2) Uiso 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
O5 Zn1 O3 125.81(8) 2_656 .
O5 Zn1 O1 101.64(8) 2_656 .
O3 Zn1 O1 89.74(8) . .
O5 Zn1 N2 121.92(8) 2_656 .
O3 Zn1 N2 110.43(8) . .
O1 Zn1 N2 91.11(9) . .
O5 Zn1 N1 89.86(8) 2_656 .
O3 Zn1 N1 90.39(8) . .
O1 Zn1 N1 165.67(8) . .
N2 Zn1 N1 75.44(8) . .
O2 C1 O3 124.3(2) . .
O2 C1 C2 120.1(2) . .
O3 C1 C2 115.6(2) . .
C8 C2 C3 119.2(2) . .
C8 C2 C1 120.0(2) . .
C3 C2 C1 120.8(2) . .
C4 C3 C2 120.3(2) . .
C3 C4 C6 120.1(2) . .
C3 C4 C5 120.9(2) . .
C6 C4 C5 119.0(2) . .
O4 C5 O5 124.8(2) . .
O4 C5 C4 119.9(2) . .
O5 C5 C4 115.3(2) . .
C7 C6 C4 120.1(2) . .
C6 C7 C8 119.1(2) . .
C6 C7 N3 121.9(2) . .
C8 C7 N3 119.0(2) . .
C2 C8 C7 121.3(2) . .
N3 C9 C12 103.0(2) . .
O6 C10 N3 126.1(2) . .
O6 C10 C11 127.5(2) . .
N3 C10 C11 106.4(2) . .
C12 C11 C16 120.7(3) . .
C12 C11 C10 109.6(2) . .
C16 C11 C10 129.6(3) . .
C13 C12 C11 121.4(3) . .
C13 C12 C9 129.5(3) . .
C11 C12 C9 109.0(2) . .
C12 C13 C14 118.1(3) . .
C15 C14 C13 120.7(3) . .
C16 C15 C14 121.2(3) . .
C15 C16 C11 117.9(3) . .
N1 C17 C18 122.7(3) . .
C19 C18 C17 118.9(3) . .
C18 C19 C20 119.3(3) . .
C19 C20 C21 119.0(3) . .
N1 C21 C20 122.0(3) . .
N1 C21 C22 114.8(2) . .
C20 C21 C22 123.2(3) . .
N2 C22 C23 121.3(3) . .
N2 C22 C21 116.0(2) . .
C23 C22 C21 122.6(3) . .
C24 C23 C22 119.2(3) . .
C25 C24 C23 119.5(3) . .
C24 C25 C26 118.8(3) . .
N2 C26 C25 122.7(3) . .
C21 N1 C17 118.1(3) . .
C21 N1 Zn1 115.49(18) . .
C17 N1 Zn1 126.1(2) . .
C26 N2 C22 118.4(2) . .
C26 N2 Zn1 123.8(2) . .
C22 N2 Zn1 117.68(17) . .
C10 N3 C7 127.8(2) . .
C10 N3 C9 111.8(2) . .
C7 N3 C9 120.3(2) . .
C1 O3 Zn1 119.08(17) . .
C5 O5 Zn1 126.07(17) . 2_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.9347(18) 2_656
Zn1 O3 1.9737(18) .
Zn1 O1 2.095(2) .
Zn1 N2 2.115(2) .
Zn1 N1 2.200(2) .
C1 O2 1.237(3) .
C1 O3 1.276(3) .
C1 C2 1.506(3) .
C2 C8 1.385(3) .
C2 C3 1.387(3) .
C3 C4 1.385(4) .
C4 C6 1.395(4) .
C4 C5 1.505(3) .
C5 O4 1.228(3) .
C5 O5 1.265(3) .
C6 C7 1.387(3) .
C7 C8 1.390(4) .
C7 N3 1.418(3) .
C9 N3 1.466(3) .
C9 C12 1.497(4) .
C10 O6 1.228(3) .
C10 N3 1.383(3) .
C10 C11 1.466(4) .
C11 C12 1.378(4) .
C11 C16 1.392(4) .
C12 C13 1.376(4) .
C13 C14 1.387(4) .
C14 C15 1.384(4) .
C15 C16 1.381(4) .
C17 N1 1.343(3) .
C17 C18 1.373(4) .
C18 C19 1.370(4) .
C19 C20 1.375(4) .
C20 C21 1.386(4) .
C21 N1 1.339(3) .
C21 C22 1.485(4) .
C22 N2 1.345(3) .
C22 C23 1.388(4) .
C23 C24 1.373(4) .
C24 C25 1.365(5) .
C25 C26 1.376(4) .
C26 N2 1.338(3) .
O5 Zn1 1.9347(18) 2_646
