#------------------------------------------------------------------------------
#$Date: 2023-12-06 16:30:14 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570074.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_1570074
loop_
_publ_author_name
'Jena, Rohan'
'Laha, Subhajit'
'Dwarkanath, Nimish'
'Hazra, Arpan'
'Haldar, Ritesh'
'Balasubramanian, Sundaram'
'Maji, Tapas Kumar'
_publ_section_title
;
 Noncovalent interaction guided selectivity of haloaromatic isomers in a
 flexible porous coordination polymer.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12321
_journal_page_last               12330
_journal_paper_doi               10.1039/d3sc03079b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C30 H18 Cl2 N2 O4 Zn'
_chemical_formula_weight         606.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.63480(10)
_cell_length_b                   9.8825(2)
_cell_length_c                   17.0598(4)
_cell_measurement_reflns_used    9360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.38
_cell_volume                     1287.18(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0455
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28031
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    1.203
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.0981
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+0.4216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2787
_reflns_number_total             3219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03079b2.cif
_cod_data_source_block           p_DCB
_cod_depositor_comments
'Adding full bibliography for 1570070--1570080.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1570074
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 1.000000 0.31168(3) 0.750000 0.03787(12) Uani 1 2 d S T P . .
Cl1 Cl 0.63297(16) 0.65900(16) 0.57889(6) 0.1236(4) Uani 1 1 d . . . . .
O1 O 0.75818(18) 0.24737(16) 0.71795(8) 0.0456(3) Uani 1 1 d . . . . .
O2 O 0.96432(19) 0.16983(16) 0.64099(10) 0.0535(4) Uani 1 1 d . . . . .
N1 N 0.9384(2) 0.47607(17) 0.82387(9) 0.0417(4) Uani 1 1 d . . . . .
C1 C 0.8065(2) 0.18146(18) 0.65824(11) 0.0378(4) Uani 1 1 d . . . . .
C2 C 0.3631(2) 0.0882(2) 0.57511(11) 0.0401(4) Uani 1 1 d . . . . .
H2 H 0.245423 0.102896 0.586268 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4889(2) 0.1405(2) 0.62370(11) 0.0397(4) Uani 1 1 d . . . . .
H3 H 0.456246 0.190380 0.667532 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6686(2) 0.11884(18) 0.60737(11) 0.0355(4) Uani 1 1 d . . . . .
C5 C 0.7165(2) 0.04337(19) 0.54362(11) 0.0366(4) Uani 1 1 d . . . . .
H5 H 0.834744 0.028037 0.534061 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5901(2) -0.01190(19) 0.49187(10) 0.0349(4) Uani 1 1 d . . . . .
C7 C 0.8759(3) 0.4737(3) 0.89625(13) 0.0585(6) Uani 1 1 d . . . . .
H7 H 0.855534 0.390432 0.919963 0.070 Uiso 1 1 calc R U . . .
C8 C 0.8395(4) 0.5913(4) 0.93814(17) 0.0765(8) Uani 1 1 d . . . . .
H8 H 0.795631 0.586374 0.988891 0.092 Uiso 1 1 calc R U . . .
C9 C 0.8690(4) 0.7135(4) 0.9039(2) 0.0816(9) Uani 1 1 d . . . . .
H9 H 0.845577 0.792675 0.931415 0.098 Uiso 1 1 calc R U . . .
C10 C 0.9344(3) 0.7208(3) 0.82737(18) 0.0634(7) Uani 1 1 d . . . . .
C11 C 0.9667(2) 0.5973(2) 0.78957(12) 0.0440(4) Uani 1 1 d . . . . .
C12 C 0.9693(4) 0.8445(3) 0.7871(2) 0.0883(11) Uani 1 1 d . . . . .
H12 H 0.949439 0.926458 0.812442 0.106 Uiso 1 1 calc R U . . .
C13 C 0.5295(4) 0.7783(3) 0.7122(2) 0.0803(9) Uani 1 1 d . . . . .
H13 H 0.549144 0.859544 0.686170 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5594(4) 0.6577(3) 0.67509(17) 0.0687(7) Uani 1 1 d . . . . .
C15 C 0.5302(4) 0.5375(3) 0.71184(17) 0.0685(7) Uani 1 1 d . . . . .
H15 H 0.550568 0.456305 0.685855 0.082 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Zn1 O1 143.45(9) . 2_756 ?
O1 Zn1 N1 101.46(6) . . ?
O1 Zn1 N1 106.51(6) 2_756 . ?
O1 Zn1 N1 106.51(6) . 2_756 ?
O1 Zn1 N1 101.47(6) 2_756 2_756 ?
N1 Zn1 N1 79.28(9) . 2_756 ?
O1 Zn1 O2 59.59(5) . . ?
O1 Zn1 O2 97.54(6) 2_756 . ?
N1 Zn1 O2 155.31(6) . . ?
N1 Zn1 O2 90.71(6) 2_756 . ?
O1 Zn1 O2 97.54(6) . 2_756 ?
O1 Zn1 O2 59.59(5) 2_756 2_756 ?
N1 Zn1 O2 90.71(6) . 2_756 ?
N1 Zn1 O2 155.31(6) 2_756 2_756 ?
O2 Zn1 O2 106.56(9) . 2_756 ?
O1 Zn1 C1 122.91(6) . 2_756 ?
O1 Zn1 C1 30.09(6) 2_756 2_756 ?
N1 Zn1 C1 98.86(6) . 2_756 ?
N1 Zn1 C1 129.55(6) 2_756 2_756 ?
O2 Zn1 C1 104.84(6) . 2_756 ?
O2 Zn1 C1 29.53(6) 2_756 2_756 ?
O1 Zn1 C1 30.09(6) . . ?
O1 Zn1 C1 122.91(6) 2_756 . ?
N1 Zn1 C1 129.55(6) . . ?
N1 Zn1 C1 98.86(6) 2_756 . ?
O2 Zn1 C1 29.53(6) . . ?
O2 Zn1 C1 104.84(6) 2_756 . ?
C1 Zn1 C1 118.21(8) 2_756 . ?
C1 O1 Zn1 96.44(12) . . ?
C1 O2 Zn1 82.46(12) . . ?
C7 N1 C11 118.5(2) . . ?
C7 N1 Zn1 128.62(17) . . ?
C11 N1 Zn1 112.84(13) . . ?
O2 C1 O1 121.40(17) . . ?
O2 C1 C4 120.28(17) . . ?
O1 C1 C4 118.31(17) . . ?
O2 C1 Zn1 68.01(10) . . ?
O1 C1 Zn1 53.47(9) . . ?
C4 C1 Zn1 170.94(14) . . ?
C3 C2 C6 120.81(16) . 3_656 ?
C2 C3 C4 120.18(17) . . ?
C5 C4 C3 119.88(16) . . ?
C5 C4 C1 119.83(16) . . ?
C3 C4 C1 120.26(16) . . ?
C4 C5 C6 121.51(16) . . ?
C2 C6 C5 122.40(15) 3_656 . ?
C2 C6 C6 119.4(2) 3_656 3_656 ?
C5 C6 C6 118.2(2) . 3_656 ?
N1 C7 C8 122.4(3) . . ?
C9 C8 C7 119.1(3) . . ?
C8 C9 C10 120.4(3) . . ?
C9 C10 C11 116.5(3) . . ?
C9 C10 C12 124.0(3) . . ?
C11 C10 C12 119.4(3) . . ?
N1 C11 C10 123.0(2) . . ?
N1 C11 C11 117.52(11) . 2_756 ?
C10 C11 C11 119.50(16) . 2_756 ?
C12 C12 C10 121.07(18) 2_756 . ?
C13 C13 C14 119.47(19) 2_656 . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 Cl1 119.7(2) . . ?
C13 C14 Cl1 119.1(2) . . ?
C14 C15 C15 119.27(18) . 2_656 ?
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 O1 2.0270(14) . ?
Zn1 O1 2.0270(14) 2_756 ?
Zn1 N1 2.1096(16) . ?
Zn1 N1 2.1097(17) 2_756 ?
Zn1 O2 2.3445(15) . ?
Zn1 O2 2.3446(15) 2_756 ?
Zn1 C1 2.5066(18) 2_756 ?
Zn1 C1 2.5066(18) . ?
Cl1 C14 1.735(3) . ?
O1 C1 1.265(2) . ?
O2 C1 1.246(2) . ?
N1 C7 1.325(3) . ?
N1 C11 1.351(3) . ?
C1 C4 1.497(2) . ?
C2 C3 1.369(3) . ?
C2 C6 1.415(2) 3_656 ?
C3 C4 1.417(3) . ?
C4 C5 1.369(3) . ?
C5 C6 1.417(2) . ?
C6 C6 1.423(3) 3_656 ?
C7 C8 1.392(4) . ?
C8 C9 1.361(5) . ?
C9 C10 1.400(4) . ?
C10 C11 1.403(3) . ?
C10 C12 1.427(4) . ?
C11 C11 1.443(4) 2_756 ?
C12 C12 1.352(7) 2_756 ?
C13 C13 1.367(7) 2_656 ?
C13 C14 1.368(4) . ?
C14 C15 1.362(4) . ?
C15 C15 1.382(6) 2_656 ?
