#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:59:15 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/52/7235229.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_7235229
loop_
_publ_author_name
'Liu, Yi'
'Zhao, Yue'
'Liu, Zhi-Qiang'
'Liu, Xiao-Hui'
'Zhang, Xiu-Du'
'Sun, Wei-Yin'
_publ_section_title
;
 Coordination polymers with salicylaldehyde ligands: structural diversity,
 selective sorption and luminescence sensing properties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              304
_journal_page_last               310
_journal_paper_doi               10.1039/C9CE01675A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C26 H22 Cl2 N2 O5 Zn'
_chemical_formula_weight         578.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-03 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.233(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.516(2)
_cell_length_b                   17.110(2)
_cell_length_c                   9.6566(14)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.64
_cell_volume                     2552.9(6)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0252
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9191
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.636
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0305
_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)+(0.0406P)²+4.2896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2067
_reflns_number_total             2255
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01675a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7235227--7235231.cif.

 Adding full bibliography for 7235227--7235231.cif.
;
_cod_original_cell_volume        2552.8(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235229
_shelx_shelxl_version_number     2018/3
_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   0.803
_shelx_estimated_absorpt_t_max   0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.500000 0.86481(2) 0.250000 0.02511(12) Uani 1 2 d S T P
C1 C 0.40076(14) 0.75312(13) 0.4787(2) 0.0316(5) Uani 1 1 d . . .
C2 C 0.37823(12) 0.73949(12) 0.3334(2) 0.0265(4) Uani 1 1 d . . .
C3 C 0.31970(13) 0.67713(13) 0.2992(2) 0.0308(5) Uani 1 1 d . . .
H3 H 0.302829 0.666594 0.204022 0.037 Uiso 1 1 calc R U .
C4 C 0.28641(15) 0.63123(13) 0.3992(2) 0.0340(5) Uani 1 1 d . . .
C5 C 0.30954(18) 0.64589(15) 0.5411(3) 0.0468(7) Uani 1 1 d . . .
H5 H 0.287110 0.614232 0.610246 0.056 Uiso 1 1 calc R U .
C6 C 0.36445(17) 0.70596(15) 0.5783(2) 0.0449(6) Uani 1 1 d . . .
H6 H 0.378746 0.716439 0.674215 0.054 Uiso 1 1 calc R U .
C7 C 0.45659(14) 0.81461(13) 0.5317(2) 0.0338(5) Uani 1 1 d . . .
H7 H 0.466039 0.817411 0.630200 0.041 Uiso 1 1 calc R U .
C8 C 0.22369(14) 0.56859(13) 0.3555(2) 0.0328(5) Uani 1 1 d . . .
C9 C 0.16001(14) 0.57890(13) 0.2462(2) 0.0330(5) Uani 1 1 d . . .
H9 H 0.157580 0.626024 0.193980 0.040 Uiso 1 1 calc R U .
C10 C 0.10044(13) 0.52053(12) 0.2140(2) 0.0314(5) Uani 1 1 d . . .
H10 H 0.057291 0.528895 0.139152 0.038 Uiso 1 1 calc R U .
C11 C 0.16326(15) 0.44160(14) 0.3839(3) 0.0388(6) Uani 1 1 d . . .
H11 H 0.165685 0.392817 0.431134 0.047 Uiso 1 1 calc R U .
C12 C 0.22520(15) 0.49699(14) 0.4242(3) 0.0409(6) Uani 1 1 d . . .
H12 H 0.268411 0.486377 0.497915 0.049 Uiso 1 1 calc R U .
N1 N 0.10023(11) 0.45274(10) 0.28256(19) 0.0315(4) Uani 1 1 d . . .
O1 O 0.49413(10) 0.86441(9) 0.46802(16) 0.0344(4) Uani 1 1 d . . .
O2 O 0.40655(9) 0.78011(9) 0.23482(15) 0.0321(3) 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'
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
O2 Zn1 O2 89.79(9) . 2_655
O2 Zn1 O1 91.20(6) . 2_655
O2 Zn1 O1 88.54(6) 2_655 2_655
O2 Zn1 O1 88.54(6) . .
O2 Zn1 O1 91.20(6) 2_655 .
O1 Zn1 O1 179.63(8) 2_655 .
O2 Zn1 N1 175.73(6) . 3
O2 Zn1 N1 89.25(7) 2_655 3
O1 Zn1 N1 92.93(7) 2_655 3
O1 Zn1 N1 87.32(6) . 3
O2 Zn1 N1 89.25(7) . 4
O2 Zn1 N1 175.73(6) 2_655 4
O1 Zn1 N1 87.32(6) 2_655 4
O1 Zn1 N1 92.93(7) . 4
N1 Zn1 N1 92.01(10) 3 4
C6 C1 C7 116.4(2) . .
C6 C1 C2 119.8(2) . .
C7 C1 C2 123.8(2) . .
O2 C2 C3 119.20(19) . .
O2 C2 C1 124.50(19) . .
C3 C2 C1 116.30(19) . .
C4 C3 C2 122.5(2) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 120.1(2) . .
C3 C4 C8 119.3(2) . .
C5 C4 C8 120.6(2) . .
C6 C5 C4 119.3(2) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C1 122.1(2) . .
C5 C6 H6 119.0 . .
C1 C6 H6 119.0 . .
O1 C7 C1 129.2(2) . .
O1 C7 H7 115.4 . .
C1 C7 H7 115.4 . .
C12 C8 C9 117.0(2) . .
C12 C8 C4 121.2(2) . .
C9 C8 C4 121.8(2) . .
C10 C9 C8 119.7(2) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N1 C10 C9 123.3(2) . .
N1 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
N1 C11 C12 123.6(2) . .
N1 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
C11 C12 C8 119.3(2) . .
C11 C12 H12 120.4 . .
C8 C12 H12 120.4 . .
C10 N1 C11 116.98(18) . .
C10 N1 Zn1 124.42(14) . 3_445
C11 N1 Zn1 118.44(15) . 3_445
C7 O1 Zn1 124.47(14) . .
C2 O2 Zn1 128.08(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.0458(14) .
Zn1 O2 2.0458(14) 2_655
Zn1 O1 2.1156(16) 2_655
Zn1 O1 2.1156(16) .
Zn1 N1 2.1661(17) 3
Zn1 N1 2.1661(17) 4
C1 C6 1.411(3) .
C1 C7 1.428(3) .
C1 C2 1.434(3) .
C2 O2 1.288(2) .
C2 C3 1.420(3) .
C3 C4 1.381(3) .
C3 H3 0.9500 .
C4 C5 1.407(3) .
C4 C8 1.483(3) .
C5 C6 1.362(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 O1 1.229(3) .
C7 H7 0.9500 .
C8 C12 1.392(3) .
C8 C9 1.390(3) .
C9 C10 1.377(3) .
C9 H9 0.9500 .
C10 N1 1.336(3) .
C10 H10 0.9500 .
C11 N1 1.333(3) .
C11 C12 1.380(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
