#------------------------------------------------------------------------------
#$Date: 2023-12-06 15:30:14 +0100 (Wed 06 de Dec de 2023) $
#$Revision: 288080 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/00/1570073.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_1570073
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 Br2 N2 O4 Zn'
_chemical_formula_weight         695.65
_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                 91.1070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.62100(10)
_cell_length_b                   9.8308(2)
_cell_length_c                   17.4204(4)
_cell_measurement_reflns_used    5649
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.59
_cell_volume                     1304.90(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  0.0483
_diffrn_reflns_av_unetI/netI     0.0262
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28081
_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         28.299
_diffrn_reflns_theta_min         2.339
_exptl_absorpt_coefficient_mu    4.044
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.0574
_exptl_crystal_size_mid          0.0425
_exptl_crystal_size_min          0.0383
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0507
_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)+(0.0506P)²+2.2952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2564
_reflns_number_total             3247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03079b2.cif
_cod_data_source_block           p_DBB
_cod_depositor_comments
'Adding full bibliography for 1570070--1570080.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1570073
_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
Br1 Br 0.12568(9) 0.65345(10) 0.57280(4) 0.1108(3) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.31148(5) 0.750000 0.03815(17) Uani 1 2 d S T P . .
O1 O 0.4646(3) 0.1716(3) 0.64148(17) 0.0544(7) Uani 1 1 d . . . . .
O2 O 0.2591(3) 0.2436(3) 0.71732(14) 0.0466(6) Uani 1 1 d . . . . .
N1 N 0.4419(4) 0.4771(3) 0.82239(16) 0.0403(6) Uani 1 1 d . . . . .
C1 C 0.0275(6) 0.5313(4) 0.7124(3) 0.0675(12) Uani 1 1 d . . . . .
H1 H 0.045617 0.449598 0.686740 0.081 Uiso 1 1 calc R U . . .
C2 C 0.0549(6) 0.6523(5) 0.6761(3) 0.0636(11) Uani 1 1 d . . . . .
C3 C 0.0271(7) 0.7736(5) 0.7125(3) 0.0739(13) Uani 1 1 d . . . . .
H3 H 0.044619 0.855304 0.686893 0.089 Uiso 1 1 calc R U . . .
C4 C 0.3073(4) 0.1808(3) 0.65795(19) 0.0391(7) Uani 1 1 d . . . . .
C5 C 0.1684(4) 0.1181(3) 0.60729(19) 0.0371(7) Uani 1 1 d . . . . .
C6 C 0.2167(4) 0.0461(3) 0.54357(19) 0.0379(7) Uani 1 1 d . . . . .
H6 H 0.335302 0.033821 0.534126 0.045 Uiso 1 1 calc R U . . .
C7 C 0.0907(4) -0.0098(3) 0.49192(18) 0.0361(7) Uani 1 1 d . . . . .
C8 C 0.1373(4) -0.0820(4) 0.42520(19) 0.0412(7) Uani 1 1 d . . . . .
H8 H 0.255198 -0.093444 0.414026 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0119(4) -0.1351(4) 0.3769(2) 0.0411(7) Uani 1 1 d . . . . .
H9 H 0.045037 -0.182748 0.333387 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4686(4) 0.5991(3) 0.7887(2) 0.0406(7) Uani 1 1 d . . . . .
C11 C 0.4389(5) 0.7230(4) 0.8258(3) 0.0564(10) Uani 1 1 d . . . . .
C12 C 0.3771(7) 0.7151(5) 0.9013(3) 0.0735(14) Uani 1 1 d . . . . .
H12 H 0.354707 0.794518 0.928429 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3502(6) 0.5933(6) 0.9346(3) 0.0703(13) Uani 1 1 d . . . . .
H13 H 0.309334 0.588388 0.984433 0.084 Uiso 1 1 calc R U . . .
C14 C 0.3842(5) 0.4750(5) 0.8936(2) 0.0541(9) Uani 1 1 d . . . . .
H14 H 0.365714 0.391423 0.917080 0.065 Uiso 1 1 calc R U . . .
C15 C 0.4703(7) 0.8467(4) 0.7863(3) 0.0791(16) Uani 1 1 d . . . . .
H15 H 0.449620 0.929041 0.810776 0.095 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'
Br Br -0.2901 2.4595 '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 141.52(15) 2_656 . ?
O2 Zn1 N1 106.60(10) 2_656 . ?
O2 Zn1 N1 102.86(10) . . ?
O2 Zn1 N1 102.86(10) 2_656 2_656 ?
O2 Zn1 N1 106.59(10) . 2_656 ?
N1 Zn1 N1 79.09(16) . 2_656 ?
O2 Zn1 O1 97.06(10) 2_656 . ?
O2 Zn1 O1 59.43(9) . . ?
N1 Zn1 O1 155.48(10) . . ?
N1 Zn1 O1 89.59(11) 2_656 . ?
O2 Zn1 O1 59.43(9) 2_656 2_656 ?
O2 Zn1 O1 97.06(10) . 2_656 ?
N1 Zn1 O1 89.59(11) . 2_656 ?
N1 Zn1 O1 155.48(10) 2_656 2_656 ?
O1 Zn1 O1 108.36(15) . 2_656 ?
O2 Zn1 C4 30.08(11) 2_656 2_656 ?
O2 Zn1 C4 121.84(11) . 2_656 ?
N1 Zn1 C4 98.06(10) . 2_656 ?
N1 Zn1 C4 130.55(11) 2_656 2_656 ?
O1 Zn1 C4 105.75(10) . 2_656 ?
O1 Zn1 C4 29.39(10) 2_656 2_656 ?
O2 Zn1 C4 121.84(11) 2_656 . ?
O2 Zn1 C4 30.08(11) . . ?
N1 Zn1 C4 130.55(11) . . ?
N1 Zn1 C4 98.06(10) 2_656 . ?
O1 Zn1 C4 29.39(10) . . ?
O1 Zn1 C4 105.75(10) 2_656 . ?
C4 Zn1 C4 118.35(15) 2_656 . ?
C4 O1 Zn1 82.4(2) . . ?
C4 O2 Zn1 96.6(2) . . ?
C14 N1 C10 118.4(3) . . ?
C14 N1 Zn1 128.6(3) . . ?
C10 N1 Zn1 112.9(2) . . ?
C2 C1 C1 119.3(3) . 2_556 ?
C1 C2 C3 121.2(5) . . ?
C1 C2 Br1 119.7(4) . . ?
C3 C2 Br1 119.1(4) . . ?
C2 C3 C3 119.4(3) . 2_556 ?
O1 C4 O2 121.4(3) . . ?
O1 C4 C5 120.6(3) . . ?
O2 C4 C5 118.0(3) . . ?
O1 C4 Zn1 68.19(18) . . ?
O2 C4 Zn1 53.33(16) . . ?
C5 C4 Zn1 170.5(2) . . ?
C6 C5 C9 119.6(3) . 3_556 ?
C6 C5 C4 119.4(3) . . ?
C9 C5 C4 120.9(3) 3_556 . ?
C5 C6 C7 121.7(3) . . ?
C8 C7 C6 122.7(3) . . ?
C8 C7 C7 119.3(4) . 3_556 ?
C6 C7 C7 118.0(3) . 3_556 ?
C9 C8 C7 121.0(3) . . ?
C8 C9 C5 120.3(3) . 3_556 ?
N1 C10 C11 123.0(3) . . ?
N1 C10 C10 117.51(19) . 2_656 ?
C11 C10 C10 119.5(2) . 2_656 ?
C10 C11 C12 116.3(4) . . ?
C10 C11 C15 119.5(4) . . ?
C12 C11 C15 124.2(4) . . ?
C13 C12 C11 120.5(4) . . ?
C12 C13 C14 119.4(4) . . ?
N1 C14 C13 122.4(4) . . ?
C15 C15 C11 121.1(3) 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
Br1 C2 1.889(5) . ?
Zn1 O2 2.025(2) 2_656 ?
Zn1 O2 2.025(2) . ?
Zn1 N1 2.112(3) . ?
Zn1 N1 2.112(3) 2_656 ?
Zn1 O1 2.349(3) . ?
Zn1 O1 2.349(3) 2_656 ?
Zn1 C4 2.508(3) 2_656 ?
Zn1 C4 2.508(3) . ?
O1 C4 1.241(4) . ?
O2 C4 1.265(4) . ?
N1 C14 1.324(5) . ?
N1 C10 1.352(4) . ?
C1 C2 1.365(6) . ?
C1 C1 1.385(10) 2_556 ?
C2 C3 1.369(7) . ?
C3 C3 1.376(10) 2_556 ?
C4 C5 1.498(4) . ?
C5 C6 1.373(5) . ?
C5 C9 1.416(5) 3_556 ?
C6 C7 1.414(4) . ?
C7 C8 1.413(4) . ?
C7 C7 1.429(6) 3_556 ?
C8 C9 1.365(5) . ?
C10 C11 1.399(5) . ?
C10 C10 1.441(7) 2_656 ?
C11 C12 1.408(7) . ?
C11 C15 1.420(6) . ?
C12 C13 1.347(8) . ?
C13 C14 1.391(6) . ?
C15 C15 1.352(11) 2_656 ?
