#------------------------------------------------------------------------------
#$Date: 2024-12-06 16:56:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133742.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_7133742
loop_
_publ_author_name
'Jena, Rohan'
'Rahimi, Faruk Ahamed'
'Nath Das, Tarak'
'Mondal, Soumya Kanti'
'Chauhan, Jatin'
'Maji, Tapas Kumar'
_publ_section_title
;
 Modulating photophysical properties in a flexible porous host by
 regulating guest-assisted charge transfer interactions.
;
_journal_issue                   86
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12581
_journal_page_last               12584
_journal_paper_doi               10.1039/d4cc03630a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C37 H24 N2 O4 Zn'
_chemical_formula_weight         625.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-13 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.745(2)
_cell_length_b                   7.9099(9)
_cell_length_c                   17.683(2)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.30
_cell_volume                     2761.7(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1112
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            162932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.063
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.937
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       Clear
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 2096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.485(6)
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0348
_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)+(0.0488P)²+1.0850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4777
_reflns_number_total             5418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03630a2.cif
_cod_data_source_block           1_FLU
_cod_depositor_comments
'Adding full bibliography for 7133742--7133745.cif.'
_cod_database_code               7133742
_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+1/2, y, z+1/2'
'x+1/2, -y, z'
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 0.39468(2) 0.11788(6) 0.64083(5) 0.03909(16) Uani 1 1 d . . . . .
O1 O 0.34851(16) 0.3186(4) 0.60297(19) 0.0465(8) Uani 1 1 d . . . . .
O2 O 0.3177(2) 0.1326(5) 0.5165(3) 0.0628(13) Uani 1 1 d . . . . .
O3 O 0.1644(3) 1.0924(5) 0.2734(3) 0.0701(14) Uani 1 1 d . . . . .
O4 O 0.14770(19) 0.9128(4) 0.1794(2) 0.0532(9) Uani 1 1 d . . . . .
N1 N 0.4790(2) 0.2037(5) 0.7010(2) 0.0414(9) Uani 1 1 d . . . . .
N2 N 0.47256(19) 0.0345(5) 0.5694(2) 0.0410(9) Uani 1 1 d . . . . .
C1 C 0.4824(3) 0.2891(7) 0.7648(3) 0.0527(13) Uani 1 1 d . . . . .
H1 H 0.442253 0.317538 0.789171 0.063 Uiso 1 1 calc R U . . .
C2 C 0.5435(4) 0.3390(8) 0.7977(4) 0.0681(19) Uani 1 1 d . . . . .
H2 H 0.543671 0.400534 0.842473 0.082 Uiso 1 1 calc R U . . .
C3 C 0.6025(3) 0.2971(8) 0.7638(4) 0.0693(19) Uani 1 1 d . . . . .
H3 H 0.643394 0.329435 0.785453 0.083 Uiso 1 1 calc R U . . .
C4 C 0.6022(3) 0.2058(7) 0.6966(4) 0.0549(14) Uani 1 1 d . . . . .
C5 C 0.6619(3) 0.1569(8) 0.6547(6) 0.072(2) Uani 1 1 d . . . . .
H5 H 0.704334 0.185454 0.673600 0.086 Uiso 1 1 calc R U . . .
C6 C 0.6578(3) 0.0719(9) 0.5897(4) 0.0703(19) Uani 1 1 d . . . . .
H6 H 0.697384 0.041398 0.564687 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5947(3) 0.0274(7) 0.5581(3) 0.0550(14) Uani 1 1 d . . . . .
C8 C 0.5868(4) -0.0582(8) 0.4891(4) 0.0715(19) Uani 1 1 d . . . . .
H8 H 0.624730 -0.089137 0.461272 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5250(4) -0.0956(9) 0.4634(4) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.520088 -0.153587 0.417940 0.086 Uiso 1 1 calc R U . . .
C10 C 0.4679(3) -0.0479(7) 0.5045(3) 0.0563(14) Uani 1 1 d . . . . .
H10 H 0.425197 -0.074788 0.485753 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5350(3) 0.0725(7) 0.5963(3) 0.0436(12) Uani 1 1 d . . . . .
C12 C 0.5387(2) 0.1634(7) 0.6667(3) 0.0410(12) Uani 1 1 d . . . . .
C13 C 0.3218(2) 0.2801(6) 0.5400(3) 0.0400(10) Uani 1 1 d . . . . .
C14 C 0.2966(2) 0.4250(6) 0.4923(3) 0.0385(10) Uani 1 1 d . . . . .
C15 C 0.3056(3) 0.5935(7) 0.5179(3) 0.0424(13) Uani 1 1 d . . . . .
H15 H 0.325784 0.613849 0.564538 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2845(2) 0.7272(6) 0.4736(3) 0.0406(11) Uani 1 1 d . . . . .
H16 H 0.291474 0.837498 0.490152 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2528(3) 0.6981(5) 0.4041(3) 0.0364(11) Uani 1 1 d . . . . .
C18 C 0.2432(2) 0.5301(5) 0.3780(3) 0.0366(10) Uani 1 1 d . . . . .
C19 C 0.2667(2) 0.3953(5) 0.4244(3) 0.0389(10) Uani 1 1 d . . . . .
H19 H 0.261478 0.284392 0.407889 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2270(2) 0.8333(6) 0.3590(3) 0.0415(11) Uani 1 1 d . . . . .
H20 H 0.232187 0.944039 0.375716 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1951(2) 0.8035(6) 0.2921(3) 0.0420(11) Uani 1 1 d . . . . .
C22 C 0.1874(3) 0.6344(7) 0.2668(4) 0.0455(14) Uani 1 1 d . . . . .
H22 H 0.166224 0.613956 0.220722 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2102(2) 0.5026(7) 0.3081(3) 0.0434(11) Uani 1 1 d . . . . .
H23 H 0.204136 0.392909 0.290431 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1675(2) 0.9502(7) 0.2467(3) 0.0474(12) Uani 1 1 d . . . . .
C25 C 0.6618(2) 0.6368(6) 0.6377(6) 0.0527(11) Uani 1 1 d . . . . .
H25A H 0.688904 0.722570 0.612719 0.063 Uiso 1 1 calc R U . . .
H25B H 0.691298 0.546665 0.655063 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6217(3) 0.7110(7) 0.7022(3) 0.0508(13) Uani 1 1 d . . . . .
C27 C 0.6450(4) 0.7882(8) 0.7674(4) 0.0682(16) Uani 1 1 d . . . . .
H27 H 0.691171 0.802493 0.775765 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5980(4) 0.8436(10) 0.8199(4) 0.079(2) Uani 1 1 d . . . . .
H28 H 0.612770 0.894534 0.864342 0.095 Uiso 1 1 calc R U . . .
C29 C 0.5303(5) 0.8245(9) 0.8072(4) 0.079(2) Uani 1 1 d . . . . .
H29 H 0.499799 0.862165 0.843566 0.095 Uiso 1 1 calc R U . . .
C30 C 0.5057(3) 0.7507(8) 0.7417(4) 0.0620(15) Uani 1 1 d . . . . .
H30 H 0.459423 0.740576 0.733238 0.074 Uiso 1 1 calc R U . . .
C31 C 0.5526(3) 0.6919(7) 0.6888(3) 0.0474(12) Uani 1 1 d . . . . .
C32 C 0.5439(3) 0.6049(6) 0.6169(3) 0.0456(14) Uani 1 1 d . . . . .
C33 C 0.4850(3) 0.5559(8) 0.5799(3) 0.0561(14) Uani 1 1 d . . . . .
H33 H 0.442673 0.578428 0.600578 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4912(3) 0.4730(8) 0.5116(4) 0.0661(17) Uani 1 1 d . . . . .
H34 H 0.452304 0.439600 0.485889 0.079 Uiso 1 1 calc R U . . .
C35 C 0.5537(4) 0.4387(8) 0.4807(4) 0.0654(16) Uani 1 1 d . . . . .
H35 H 0.556582 0.383352 0.434401 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6130(3) 0.4865(7) 0.5185(4) 0.0576(14) Uani 1 1 d . . . . .
H36 H 0.655314 0.462008 0.498068 0.069 Uiso 1 1 calc R U . . .
C37 C 0.6075(2) 0.5703(7) 0.5862(3) 0.0487(12) 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'
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
O4 Zn1 O1 126.70(13) 3_545 . ?
O4 Zn1 N1 115.74(16) 3_545 . ?
O1 Zn1 N1 106.44(15) . . ?
O4 Zn1 N2 105.32(16) 3_545 . ?
O1 Zn1 N2 113.09(15) . . ?
N1 Zn1 N2 79.88(15) . . ?
C13 O1 Zn1 107.5(3) . . ?
C24 O4 Zn1 105.3(3) . 3_564 ?
C1 N1 C12 117.1(5) . . ?
C1 N1 Zn1 130.1(4) . . ?
C12 N1 Zn1 112.8(3) . . ?
C10 N2 C11 118.5(5) . . ?
C10 N2 Zn1 128.8(4) . . ?
C11 N2 Zn1 112.7(4) . . ?
N1 C1 C2 123.1(6) . . ?
C3 C2 C1 119.4(6) . . ?
C2 C3 C4 120.3(6) . . ?
C3 C4 C12 116.7(6) . . ?
C3 C4 C5 125.1(6) . . ?
C12 C4 C5 118.1(6) . . ?
C6 C5 C4 121.9(6) . . ?
C5 C6 C7 121.4(6) . . ?
C8 C7 C11 116.5(6) . . ?
C8 C7 C6 124.3(6) . . ?
C11 C7 C6 119.2(6) . . ?
C9 C8 C7 120.4(6) . . ?
C8 C9 C10 120.1(7) . . ?
N2 C10 C9 121.9(6) . . ?
N2 C11 C7 122.5(6) . . ?
N2 C11 C12 117.5(5) . . ?
C7 C11 C12 120.0(5) . . ?
N1 C12 C4 123.4(5) . . ?
N1 C12 C11 117.1(5) . . ?
C4 C12 C11 119.5(5) . . ?
O2 C13 O1 123.1(5) . . ?
O2 C13 C14 120.4(5) . . ?
O1 C13 C14 116.5(4) . . ?
C19 C14 C15 119.9(4) . . ?
C19 C14 C13 120.4(4) . . ?
C15 C14 C13 119.7(5) . . ?
C16 C15 C14 120.1(5) . . ?
C15 C16 C17 120.5(4) . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 C20 121.8(4) . . ?
C18 C17 C20 118.2(4) . . ?
C23 C18 C17 119.3(4) . . ?
C23 C18 C19 122.6(4) . . ?
C17 C18 C19 118.1(4) . . ?
C14 C19 C18 121.4(4) . . ?
C21 C20 C17 121.4(4) . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 C24 119.7(5) . . ?
C22 C21 C24 121.1(5) . . ?
C23 C22 C21 121.4(5) . . ?
C22 C23 C18 120.5(5) . . ?
O3 C24 O4 123.6(5) . . ?
O3 C24 C21 121.3(5) . . ?
O4 C24 C21 115.1(5) . . ?
C37 C25 C26 102.7(4) . . ?
C27 C26 C31 121.0(5) . . ?
C27 C26 C25 128.9(5) . . ?
C31 C26 C25 110.1(5) . . ?
C26 C27 C28 118.4(6) . . ?
C29 C28 C27 120.8(7) . . ?
C28 C29 C30 121.8(7) . . ?
C29 C30 C31 117.9(6) . . ?
C26 C31 C30 120.0(6) . . ?
C26 C31 C32 108.4(5) . . ?
C30 C31 C32 131.6(6) . . ?
C33 C32 C37 121.0(5) . . ?
C33 C32 C31 130.0(5) . . ?
C37 C32 C31 109.0(5) . . ?
C34 C33 C32 118.1(5) . . ?
C35 C34 C33 121.3(6) . . ?
C34 C35 C36 120.5(6) . . ?
C37 C36 C35 118.7(5) . . ?
C36 C37 C32 120.3(5) . . ?
C36 C37 C25 129.9(5) . . ?
C32 C37 C25 109.7(5) . . ?
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 O4 1.949(3) 3_545 ?
Zn1 O1 1.949(3) . ?
Zn1 N1 2.089(4) . ?
Zn1 N2 2.097(4) . ?
O1 C13 1.270(6) . ?
O2 C13 1.241(6) . ?
O3 C24 1.221(7) . ?
O4 C24 1.287(7) . ?
N1 C1 1.318(7) . ?
N1 C12 1.364(6) . ?
N2 C10 1.323(7) . ?
N2 C11 1.355(7) . ?
C1 C2 1.396(9) . ?
C2 C3 1.350(10) . ?
C3 C4 1.390(9) . ?
C4 C12 1.402(7) . ?
C4 C5 1.444(9) . ?
C5 C6 1.335(11) . ?
C6 C7 1.410(9) . ?
C7 C8 1.403(10) . ?
C7 C11 1.405(7) . ?
C8 C9 1.335(10) . ?
C9 C10 1.394(9) . ?
C11 C12 1.440(7) . ?
C13 C14 1.507(6) . ?
C14 C19 1.358(7) . ?
C14 C15 1.419(7) . ?
C15 C16 1.380(7) . ?
C16 C17 1.399(7) . ?
C17 C18 1.420(5) . ?
C17 C20 1.427(6) . ?
C18 C23 1.414(7) . ?
C18 C19 1.424(6) . ?
C20 C21 1.361(7) . ?
C21 C22 1.419(7) . ?
C21 C24 1.513(7) . ?
C22 C23 1.350(7) . ?
C25 C37 1.502(9) . ?
C25 C26 1.507(10) . ?
C26 C27 1.383(9) . ?
C26 C31 1.393(7) . ?
C27 C28 1.384(10) . ?
C28 C29 1.364(11) . ?
C29 C30 1.385(10) . ?
C30 C31 1.396(8) . ?
C31 C32 1.456(8) . ?
C32 C33 1.390(8) . ?
C32 C37 1.396(7) . ?
C33 C34 1.380(9) . ?
C34 C35 1.377(9) . ?
C35 C36 1.400(9) . ?
C36 C37 1.373(8) . ?
