#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:18:23 +0200 (Fri, 08 Nov 2019) $
#$Revision: 225016 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/80/7058026.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_7058026
loop_
_publ_author_name
'Zhu, Rong-Rong'
'Wang, Tao'
'Wang, Da-Wei'
'Yan, Tong'
'Wang, Quan'
'Li, Hang-Xing'
'Xue, Zhe'
'Zhou, Jie'
'Du, Lin'
'Zhao, Qi-Hua'
_publ_section_title
;
 Zinc-based CPs for effective detection of Fe3+ and Cr2O72− ions
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1494
_journal_paper_doi               10.1039/C8NJ05508D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C25 H26 N2 O5 Zn'
_chemical_formula_sum            'C25 H26 N2 O5 Zn'
_chemical_formula_weight         499.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-09 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3754(8)
_cell_length_b                   19.291(2)
_cell_length_c                   18.0017(19)
_cell_measurement_reflns_used    3201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.29
_cell_volume                     2532.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13994
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.402
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.006
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0359
_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)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3274
_reflns_number_total             4461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj05508d2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7058023--7058026.cif.'
_cod_original_cell_volume        2531.9(5)
_cod_database_code               7058026
_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.
;
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.856
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.72459(4) 0.21234(2) 0.84210(2) 0.03613(12) Uani 1 1 d . .
O3 O 1.0494(2) 0.29299(9) 1.24940(10) 0.0423(4) Uani 1 1 d . .
O4 O 0.8652(2) 0.35874(10) 1.30631(9) 0.0470(5) Uani 1 1 d . .
N1 N 0.9257(3) 0.26549(10) 0.79725(12) 0.0374(5) Uani 1 1 d . .
O2 O 0.9032(3) 0.24333(11) 0.97694(10) 0.0587(6) Uani 1 1 d . .
O1 O 0.6248(3) 0.26613(10) 0.91900(11) 0.0583(6) Uani 1 1 d . .
C5 C 1.0891(4) 0.28424(13) 0.83668(15) 0.0404(6) Uani 1 1 d . .
H5 H 1.1126 0.2735 0.8876 0.049 Uiso 1 1 calc R U
N2 N 1.6832(3) 0.61392(10) 0.63232(11) 0.0366(5) Uani 1 1 d . .
C15 C 0.8267(4) 0.30451(12) 1.11120(14) 0.0388(6) Uani 1 1 d . .
H15 H 0.9361 0.2800 1.1135 0.047 Uiso 1 1 calc R U
C1 C 0.8975(4) 0.28300(13) 0.72385(16) 0.0426(7) Uani 1 1 d . .
H1 H 0.7865 0.2709 0.6951 0.051 Uiso 1 1 calc R U
C11 C 1.5474(4) 0.47933(13) 0.60017(14) 0.0376(6) Uani 1 1 d . .
C21 C 0.9051(4) 0.32987(13) 1.24958(14) 0.0356(6) Uani 1 1 d . .
C7 C 1.3060(4) 0.38386(13) 0.61179(15) 0.0461(7) Uani 1 1 d . .
H7A H 1.2104 0.4183 0.5998 0.055 Uiso 1 1 calc R U
H7B H 1.2622 0.3408 0.5877 0.055 Uiso 1 1 calc R U
C16 C 0.7826(4) 0.33708(13) 1.17553(13) 0.0357(6) Uani 1 1 d . .
C20 C 0.7520(5) 0.27013(14) 0.97561(16) 0.0470(8) Uani 1 1 d . .
C13 C 1.5099(4) 0.59797(13) 0.63530(14) 0.0404(6) Uani 1 1 d . .
H13 H 1.4325 0.6326 0.6482 0.049 Uiso 1 1 calc R U
C4 C 1.2211(4) 0.31819(14) 0.80517(14) 0.0414(6) Uani 1 1 d . .
H4 H 1.3320 0.3292 0.8347 0.050 Uiso 1 1 calc R U
C3 C 1.1926(3) 0.33640(12) 0.73046(14) 0.0359(6) Uani 1 1 d . .
C2 C 1.0248(4) 0.31774(14) 0.68958(15) 0.0427(7) Uani 1 1 d . .
H2 H 0.9985 0.3288 0.6388 0.051 Uiso 1 1 calc R U
C8 C 1.4759(4) 0.40727(13) 0.58021(15) 0.0471(7) Uani 1 1 d . .
H8A H 1.5737 0.3746 0.5968 0.057 Uiso 1 1 calc R U
H8B H 1.4497 0.4041 0.5259 0.057 Uiso 1 1 calc R U
C12 C 1.4386(4) 0.53266(13) 0.62027(15) 0.0446(7) Uani 1 1 d . .
H12 H 1.3159 0.5242 0.6236 0.054 Uiso 1 1 calc R U
C19 C 0.5492(4) 0.34671(15) 1.03988(15) 0.0530(8) Uani 1 1 d . .
H19 H 0.4706 0.3501 0.9945 0.064 Uiso 1 1 calc R U
O5 O 0.3439(3) 0.41711(12) 1.09255(11) 0.0748(7) Uani 1 1 d . .
C17 C 0.6218(4) 0.37555(13) 1.17097(15) 0.0435(7) Uani 1 1 d . .
H17 H 0.5928 0.3980 1.2134 0.052 Uiso 1 1 calc R U
C14 C 0.7069(4) 0.30874(13) 1.04381(14) 0.0415(7) Uani 1 1 d . .
C18 C 0.5051(4) 0.38051(15) 1.10341(16) 0.0514(8) Uani 1 1 d . .
C6 C 1.3409(4) 0.37308(15) 0.69634(15) 0.0493(7) Uani 1 1 d . .
H6A H 1.4537 0.3469 0.7087 0.059 Uiso 1 1 calc R U
H6B H 1.3609 0.4181 0.7201 0.059 Uiso 1 1 calc R U
C10 C 1.7256(4) 0.49663(13) 0.59590(17) 0.0498(7) Uani 1 1 d . .
H10 H 1.8046 0.4632 0.5818 0.060 Uiso 1 1 calc R U
C9 C 1.7897(4) 0.56276(14) 0.61210(17) 0.0506(8) Uani 1 1 d . .
H9 H 1.9118 0.5725 0.6089 0.061 Uiso 1 1 calc R U
C22 C 0.2839(5) 0.44875(19) 1.15576(18) 0.0685(10) Uani 1 1 d . .
H22A H 0.3789 0.4790 1.1809 0.082 Uiso 1 1 calc R U
H22B H 0.2579 0.4136 1.1912 0.082 Uiso 1 1 calc R U
C23 C 0.1128(5) 0.49008(17) 1.12876(19) 0.0700(10) Uani 1 1 d . .
H23 H 0.0251 0.4594 1.0985 0.084 Uiso 1 1 calc R U
C25 C 0.0266(6) 0.51466(19) 1.1958(2) 0.0973(14) Uani 1 1 d . .
H25A H 0.0103 0.4758 1.2276 0.146 Uiso 1 1 calc R U
H25B H -0.0904 0.5354 1.1784 0.146 Uiso 1 1 calc R U
H25C H 0.1054 0.5482 1.2238 0.146 Uiso 1 1 calc R U
C24 C 0.1556(7) 0.5493(2) 1.0795(3) 0.1201(17) Uani 1 1 d . .
H24A H 0.2344 0.5819 1.1090 0.180 Uiso 1 1 calc R U
H24B H 0.0437 0.5719 1.0584 0.180 Uiso 1 1 calc R U
H24C H 0.2161 0.5318 1.0397 0.180 Uiso 1 1 calc R U
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
O3 Zn1 O1 111.15(8) 4_565 .
O3 Zn1 N2 107.34(8) 4_565 2_746
O1 Zn1 N2 118.68(8) . 2_746
O3 Zn1 N1 96.53(8) 4_565 .
O1 Zn1 N1 112.43(9) . .
N2 Zn1 N1 108.35(8) 2_746 .
C21 O3 Zn1 118.03(15) . 4_666
C1 N1 C5 116.2(2) . .
C1 N1 Zn1 119.56(18) . .
C5 N1 Zn1 124.28(17) . .
C20 O1 Zn1 106.62(19) . .
N1 C5 C4 123.0(2) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C13 N2 C9 116.6(2) . .
C13 N2 Zn1 119.79(17) . 2_756
C9 N2 Zn1 123.64(18) . 2_756
C14 C15 C16 119.9(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
N1 C1 C2 123.2(3) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C10 C11 C12 115.6(2) . .
C10 C11 C8 121.0(2) . .
C12 C11 C8 123.4(2) . .
O4 C21 O3 123.6(2) . .
O4 C21 C16 120.4(2) . .
O3 C21 C16 116.0(2) . .
C6 C7 C8 113.0(2) . .
C6 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
C6 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C17 C16 C15 119.6(2) . .
C17 C16 C21 119.7(2) . .
C15 C16 C21 120.7(2) . .
O2 C20 O1 123.1(3) . .
O2 C20 C14 120.1(3) . .
O1 C20 C14 116.8(3) . .
N2 C13 C12 123.2(2) . .
N2 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
C5 C4 C3 121.0(3) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C3 C2 116.4(2) . .
C4 C3 C6 120.3(2) . .
C2 C3 C6 123.3(2) . .
C1 C2 C3 120.2(2) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C11 C8 C7 117.5(2) . .
C11 C8 H8A 107.9 . .
C7 C8 H8A 107.9 . .
C11 C8 H8B 107.9 . .
C7 C8 H8B 107.9 . .
H8A C8 H8B 107.2 . .
C13 C12 C11 120.8(2) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C14 C19 C18 120.6(3) . .
C14 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C18 O5 C22 118.4(2) . .
C18 C17 C16 120.1(2) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C14 C15 120.0(2) . .
C19 C14 C20 120.7(3) . .
C15 C14 C20 119.3(3) . .
O5 C18 C17 124.9(2) . .
O5 C18 C19 115.3(3) . .
C17 C18 C19 119.8(3) . .
C3 C6 C7 116.6(2) . .
C3 C6 H6A 108.1 . .
C7 C6 H6A 108.1 . .
C3 C6 H6B 108.1 . .
C7 C6 H6B 108.1 . .
H6A C6 H6B 107.3 . .
C11 C10 C9 121.1(3) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
N2 C9 C10 122.8(3) . .
N2 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
O5 C22 C23 108.4(3) . .
O5 C22 H22A 110.0 . .
C23 C22 H22A 110.0 . .
O5 C22 H22B 110.0 . .
C23 C22 H22B 110.0 . .
H22A C22 H22B 108.4 . .
C24 C23 C22 110.5(3) . .
C24 C23 C25 112.3(3) . .
C22 C23 C25 109.7(3) . .
C24 C23 H23 108.0 . .
C22 C23 H23 108.0 . .
C25 C23 H23 108.0 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.9531(19) 4_565
Zn1 O1 1.9602(18) .
Zn1 N2 2.045(2) 2_746
Zn1 N1 2.065(2) .
O3 C21 1.281(3) .
O3 Zn1 1.9531(18) 4_666
O4 C21 1.237(3) .
N1 C1 1.349(3) .
N1 C5 1.352(3) .
O2 C20 1.226(3) .
O1 C20 1.279(4) .
C5 C4 1.366(4) .
C5 H5 0.9300 .
N2 C13 1.324(3) .
N2 C9 1.345(3) .
N2 Zn1 2.046(2) 2_756
C15 C14 1.392(4) .
C15 C16 1.398(3) .
C15 H15 0.9300 .
C1 C2 1.373(4) .
C1 H1 0.9300 .
C11 C10 1.370(4) .
C11 C12 1.386(3) .
C11 C8 1.511(3) .
C21 C16 1.500(3) .
C7 C6 1.519(4) .
C7 C8 1.521(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C16 C17 1.391(3) .
C20 C14 1.515(4) .
C13 C12 1.376(3) .
C13 H13 0.9300 .
C4 C3 1.375(3) .
C4 H4 0.9300 .
C3 C2 1.388(4) .
C3 C6 1.509(3) .
C2 H2 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C12 H12 0.9300 .
C19 C14 1.367(4) .
C19 C18 1.397(4) .
C19 H19 0.9300 .
O5 C18 1.371(3) .
O5 C22 1.419(4) .
C17 C18 1.384(4) .
C17 H17 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C10 C9 1.376(3) .
C10 H10 0.9300 .
C9 H9 0.9300 .
C22 C23 1.510(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.509(5) .
C23 C25 1.523(5) .
C23 H23 0.9800 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
