#------------------------------------------------------------------------------
#$Date: 2022-10-08 01:37:57 +0300 (Sat, 08 Oct 2022) $
#$Revision: 278494 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/56/7245637.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_7245637
loop_
_publ_author_name
'Zazouli, Sofia'
'Kyritsakas, Nathalie'
'Bulach, Veronique'
'Ferlay, Sylvie'
'Jouaiti, Abdelaziz'
_publ_section_title
;
 Design of Coordination Polymers based on combinations of
 1,2-diphenylethane-1,2-diyl diisonicotinate with Cu(II), Zn(II), Cd(II)
 and Co(II)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01001A
_journal_year                    2022
_chemical_formula_moiety         'C26 H20 Cl2 N2 O4 Zn, C H Cl3'
_chemical_formula_sum            'C27 H21 Cl5 N2 O4 Zn'
_chemical_formula_weight         680.08
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-13 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.444(3)
_cell_length_b                   11.996(2)
_cell_length_c                   19.179(4)
_cell_measurement_reflns_used    2541
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      2.5
_cell_volume                     3003.8(11)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21140
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.973
_diffrn_reflns_theta_min         2.306
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.743
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0885P)²+8.2236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3551
_reflns_number_total             4348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01001a1.cif
_cod_data_source_block           e5064a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3003.9(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245637
_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   0.800
_shelx_estimated_absorpt_t_max   0.938
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 0.73797(3) 0.250000 0.02195(14) Uani 1 2 d S T P . .
Cl1 Cl 0.14731(5) 0.82539(6) 0.29115(4) 0.03127(17) Uani 1 1 d . . . . .
N1 N 0.02583(17) 0.61951(19) 0.17675(12) 0.0244(4) Uani 1 1 d . . . . .
C1 C -0.0537(2) 0.5562(2) 0.14181(15) 0.0267(5) Uani 1 1 d . . . . .
H1 H -0.120069 0.571854 0.148477 0.032 Uiso 1 1 calc R U . . .
C2 C -0.04234(19) 0.4693(2) 0.09659(15) 0.0256(5) Uani 1 1 d . . . . .
H2 H -0.099828 0.426612 0.072464 0.031 Uiso 1 1 calc R U . . .
C3 C 0.05613(19) 0.4457(2) 0.08729(14) 0.0217(5) Uani 1 1 d . . . . .
C4 C 0.13869(19) 0.5106(2) 0.12315(15) 0.0255(5) Uani 1 1 d . . . . .
H4 H 0.205931 0.496076 0.117773 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1205(2) 0.5973(2) 0.16714(15) 0.0268(5) Uani 1 1 d . . . . .
H5 H 0.176403 0.642242 0.191135 0.032 Uiso 1 1 calc R U . . .
C6 C 0.06877(19) 0.3516(2) 0.03806(14) 0.0212(5) Uani 1 1 d . . . . .
O1 O -0.00196(15) 0.30249(17) -0.00018(12) 0.0290(4) Uani 1 1 d . . . . .
O2 O 0.16841(13) 0.33105(15) 0.04236(10) 0.0222(4) Uani 1 1 d . . . . .
C7 C 0.19216(19) 0.24041(19) -0.00162(14) 0.0201(5) Uani 1 1 d . . . . .
H7 H 0.151285 0.249443 -0.052182 0.024 Uiso 1 1 calc R U . . .
C8 C 0.17048(19) 0.1272(2) 0.02652(15) 0.0230(5) Uani 1 1 d . . . . .
C9 C 0.1805(2) 0.1094(2) 0.10003(16) 0.0295(6) Uani 1 1 d . . . . .
H9 H 0.198660 0.169406 0.132896 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1637(2) 0.0030(3) 0.1251(2) 0.0409(8) Uani 1 1 d . . . . .
H10 H 0.170210 -0.009011 0.174954 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1374(3) -0.0852(3) 0.0768(2) 0.0463(9) Uani 1 1 d . . . . .
H11 H 0.127174 -0.157590 0.093920 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1263(3) -0.0676(3) 0.0042(2) 0.0440(8) Uani 1 1 d . . . . .
H12 H 0.108265 -0.127954 -0.028419 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1416(2) 0.0393(2) -0.02156(18) 0.0328(6) Uani 1 1 d . . . . .
H13 H 0.132166 0.051549 -0.071647 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4864(12) 0.7199(10) 0.2169(8) 0.099(5) Uani 0.5 1 d D . P A -1
H14A H 0.485(13) 0.695(15) 0.166(3) 0.162 Uiso 0.5 1 d D U P B -1
Cl2 Cl 0.4636(3) 0.5844(2) 0.2217(2) 0.1026(13) Uani 0.5 1 d . . P A -1
Cl3 Cl 0.39022(13) 0.78986(18) 0.23929(12) 0.1012(5) 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 Zn1 N1 94.06(13) 2 . ?
N1 Zn1 Cl1 111.19(7) 2 . ?
N1 Zn1 Cl1 106.53(7) . . ?
N1 Zn1 Cl1 106.53(7) 2 2 ?
N1 Zn1 Cl1 111.18(7) . 2 ?
Cl1 Zn1 Cl1 123.44(5) . 2 ?
C1 N1 C5 118.6(2) . . ?
C1 N1 Zn1 118.55(17) . . ?
C5 N1 Zn1 122.58(18) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 C6 122.1(2) . . ?
C2 C3 C6 118.7(2) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
O1 C6 O2 125.2(2) . . ?
O1 C6 C3 123.8(2) . . ?
O2 C6 C3 111.0(2) . . ?
C6 O2 C7 117.00(19) . . ?
O2 C7 C8 112.0(2) . . ?
O2 C7 C7 102.8(2) . 7 ?
C8 C7 C7 113.1(3) . 7 ?
O2 C7 H7 109.6 . . ?
C8 C7 H7 109.6 . . ?
C7 C7 H7 109.6 7 . ?
C13 C8 C9 119.7(3) . . ?
C13 C8 C7 119.3(2) . . ?
C9 C8 C7 121.0(2) . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.9(3) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
Cl2 C14 Cl3 108.2(6) . . ?
Cl2 C14 H14A 79(10) . . ?
Cl3 C14 H14A 123(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.085(2) 2 ?
Zn1 N1 2.085(2) . ?
Zn1 Cl1 2.2134(8) . ?
Zn1 Cl1 2.2135(8) 2 ?
N1 C1 1.352(4) . ?
N1 C5 1.355(3) . ?
C1 C2 1.388(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.406(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(4) . ?
C3 C6 1.506(3) . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.207(3) . ?
C6 O2 1.345(3) . ?
O2 C7 1.457(3) . ?
C7 C8 1.515(3) . ?
C7 C7 1.559(5) 7 ?
C7 H7 1.0000 . ?
C8 C13 1.394(4) . ?
C8 C9 1.400(4) . ?
C9 C10 1.400(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 Cl2 1.660(12) . ?
C14 Cl3 1.681(12) . ?
C14 H14A 1.02(6) . ?
