#------------------------------------------------------------------------------
#$Date: 2023-12-06 16:30:14 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570071.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_1570071
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 F2 N2 O4 Zn'
_chemical_formula_weight         573.83
_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                 93.433(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8873(3)
_cell_length_b                   9.9771(4)
_cell_length_c                   16.0181(7)
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.325
_cell_measurement_theta_min      2.041
_cell_volume                     1258.24(9)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.1373
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27356
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         2.041
_exptl_absorpt_coefficient_mu    1.031
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       Cube
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0461
_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)+(0.0483P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1924
_reflns_number_total             3145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03079b2.cif
_cod_data_source_block           p_DFB
_cod_depositor_comments
'Adding full bibliography for 1570070--1570080.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1570071
_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 0.500000 0.69881(4) 0.750000 0.04031(18) Uani 1 2 d S T P . .
F1 F 0.1613(6) 0.6583(4) 0.4019(2) 0.1895(17) Uani 1 1 d . . . . .
O1 O 0.5320(3) 0.8474(2) 0.63171(14) 0.0614(6) Uani 1 1 d . . . . .
O2 O 0.7271(2) 0.7602(2) 0.71792(12) 0.0510(5) Uani 1 1 d . . . . .
N1 N 0.4295(3) 0.5378(2) 0.67135(15) 0.0488(6) Uani 1 1 d . . . . .
C1 C 0.6833(4) 0.8302(2) 0.65412(17) 0.0394(6) Uani 1 1 d . . . . .
C2 C 0.8228(3) 0.8871(3) 0.60541(16) 0.0379(6) Uani 1 1 d . . . . .
C3 C 0.7851(3) 0.9692(3) 0.53920(16) 0.0400(6) Uani 1 1 d . . . . .
H3 H 0.672751 0.993487 0.526384 0.048 Uiso 1 1 calc R U . . .
C4 C 0.9151(3) 1.0190(3) 0.48880(16) 0.0358(6) Uani 1 1 d . . . . .
C5 C 0.8786(3) 1.0996(3) 0.41911(17) 0.0452(7) Uani 1 1 d . . . . .
H5 H 0.766393 1.121658 0.403819 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0063(4) 1.1468(3) 0.37287(18) 0.0453(7) Uani 1 1 d . . . . .
H6 H 0.980482 1.201609 0.326881 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4618(4) 0.4180(3) 0.70803(19) 0.0547(8) Uani 1 1 d . . . . .
C8 C 0.4253(6) 0.2959(4) 0.6680(3) 0.0842(12) Uani 1 1 d . . . . .
C9 C 0.3509(7) 0.3035(5) 0.5878(3) 0.1127(18) Uani 1 1 d . . . . .
H9 H 0.323996 0.224943 0.558691 0.135 Uiso 1 1 calc R U . . .
C10 C 0.3165(7) 0.4236(5) 0.5507(3) 0.1082(16) Uani 1 1 d . . . . .
H10 H 0.266377 0.427935 0.496689 0.130 Uiso 1 1 calc R U . . .
C11 C 0.3579(5) 0.5405(4) 0.5952(2) 0.0742(10) Uani 1 1 d . . . . .
H11 H 0.334014 0.622998 0.570187 0.089 Uiso 1 1 calc R U . . .
C12 C 0.4651(8) 0.1735(4) 0.7115(3) 0.118(2) Uani 1 1 d . . . . .
H12 H 0.441248 0.092214 0.684925 0.141 Uiso 1 1 calc R U . . .
C13 C 0.0404(7) 0.7770(4) 0.2875(3) 0.1085(16) Uani 1 1 d . . . . .
H13 H 0.069585 0.857315 0.314095 0.130 Uiso 1 1 calc R U . . .
C14 C 0.0795(7) 0.6589(5) 0.3248(3) 0.1043(14) Uani 1 1 d . . . . .
C15 C 0.0413(7) 0.5400(5) 0.2880(3) 0.1098(18) Uani 1 1 d . . . . .
H15 H 0.071351 0.459905 0.314633 0.132 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'
F F 0.0171 0.0103 '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
O2 Zn1 O2 144.15(13) . 2_656 ?
O2 Zn1 N1 106.93(9) . . ?
O2 Zn1 N1 100.40(9) 2_656 . ?
O2 Zn1 N1 100.40(9) . 2_656 ?
O2 Zn1 N1 106.93(9) 2_656 2_656 ?
N1 Zn1 N1 79.93(13) . 2_656 ?
O2 Zn1 O1 98.67(8) . 2_656 ?
O2 Zn1 O1 58.25(7) 2_656 2_656 ?
N1 Zn1 O1 154.12(8) . 2_656 ?
N1 Zn1 O1 92.01(9) 2_656 2_656 ?
O2 Zn1 O1 58.25(7) . . ?
O2 Zn1 O1 98.67(8) 2_656 . ?
N1 Zn1 O1 92.01(9) . . ?
N1 Zn1 O1 154.12(8) 2_656 . ?
O1 Zn1 O1 104.84(11) 2_656 . ?
O2 Zn1 C1 123.51(9) . 2_656 ?
O2 Zn1 C1 29.52(8) 2_656 2_656 ?
N1 Zn1 C1 128.29(9) . 2_656 ?
N1 Zn1 C1 99.93(9) 2_656 2_656 ?
O1 Zn1 C1 28.75(7) 2_656 2_656 ?
O1 Zn1 C1 104.26(8) . 2_656 ?
O2 Zn1 C1 29.53(8) . . ?
O2 Zn1 C1 123.51(9) 2_656 . ?
N1 Zn1 C1 99.93(9) . . ?
N1 Zn1 C1 128.29(9) 2_656 . ?
O1 Zn1 C1 104.26(8) 2_656 . ?
O1 Zn1 C1 28.75(8) . . ?
C1 Zn1 C1 117.77(12) 2_656 . ?
C1 O1 Zn1 80.35(16) . . ?
C1 O2 Zn1 99.87(16) . . ?
C11 N1 C7 118.8(3) . . ?
C11 N1 Zn1 128.8(2) . . ?
C7 N1 Zn1 112.38(19) . . ?
O1 C1 O2 121.4(2) . . ?
O1 C1 C2 121.5(3) . . ?
O2 C1 C2 117.1(2) . . ?
O1 C1 Zn1 70.90(15) . . ?
O2 C1 Zn1 50.61(12) . . ?
C2 C1 Zn1 167.0(2) . . ?
C3 C2 C6 119.8(2) . 3_776 ?
C3 C2 C1 120.1(2) . . ?
C6 C2 C1 120.0(2) 3_776 . ?
C2 C3 C4 121.3(2) . . ?
C5 C4 C4 120.3(3) . 3_776 ?
C5 C4 C3 122.2(2) . . ?
C4 C4 C3 117.5(3) 3_776 . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C2 120.4(3) . 3_776 ?
N1 C7 C8 122.9(3) . . ?
N1 C7 C7 117.65(16) . 2_656 ?
C8 C7 C7 119.4(2) . 2_656 ?
C9 C8 C7 116.3(4) . . ?
C9 C8 C12 124.6(4) . . ?
C7 C8 C12 119.1(4) . . ?
C10 C9 C8 121.2(4) . . ?
C9 C10 C11 118.6(4) . . ?
N1 C11 C10 122.2(4) . . ?
C12 C12 C8 121.5(3) 2_656 . ?
C13 C13 C14 119.1(3) 2 . ?
C13 C14 C15 122.4(5) . . ?
C13 C14 F1 119.3(5) . . ?
C15 C14 F1 118.3(5) . . ?
C15 C15 C14 118.5(3) 2 . ?
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 O2 1.9893(19) . ?
Zn1 O2 1.9894(19) 2_656 ?
Zn1 N1 2.096(2) . ?
Zn1 N1 2.096(2) 2_656 ?
Zn1 O1 2.431(2) 2_656 ?
Zn1 O1 2.431(2) . ?
Zn1 C1 2.536(3) 2_656 ?
Zn1 C1 2.536(3) . ?
F1 C14 1.358(5) . ?
O1 C1 1.237(3) . ?
O2 C1 1.269(3) . ?
N1 C11 1.313(4) . ?
N1 C7 1.349(4) . ?
C1 C2 1.499(4) . ?
C2 C3 1.359(4) . ?
C2 C6 1.412(4) 3_776 ?
C3 C4 1.431(4) . ?
C4 C5 1.392(4) . ?
C4 C4 1.418(5) 3_776 ?
C5 C6 1.370(4) . ?
C7 C8 1.399(4) . ?
C7 C7 1.440(6) 2_656 ?
C8 C9 1.382(6) . ?
C8 C12 1.432(5) . ?
C9 C10 1.358(6) . ?
C10 C11 1.396(5) . ?
C12 C12 1.321(10) 2_656 ?
C13 C13 1.327(9) 2 ?
C13 C14 1.348(6) . ?
C14 C15 1.350(6) . ?
C15 C15 1.346(9) 2 ?
