#------------------------------------------------------------------------------
#$Date: 2024-12-06 16:56:49 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133744.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_7133744
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            'C36 H22 N2 O4 S Zn'
_chemical_formula_weight         643.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 100.522(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9306(3)
_cell_length_b                   17.5614(8)
_cell_length_c                   20.1609(9)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.38
_cell_measurement_theta_min      2.32
_cell_volume                     2760.6(2)
_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  0.2125
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64519
_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         2.055
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.013
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       Clear
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0025(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   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0592
_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)+(0.0474P)²+2.3004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2969
_reflns_number_total             5426
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03630a2.cif
_cod_data_source_block           1_DBT
_cod_depositor_comments
'Adding full bibliography for 7133742--7133745.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133744
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.57054(7) 0.75039(4) 0.64524(3) 0.0411(2) Uani 1 1 d . . . . .
S1 S 1.2200(2) 0.73771(9) 0.92642(7) 0.0572(4) Uani 1 1 d . . . . .
O1 O 0.5207(5) 0.8842(3) 0.5849(2) 0.0777(14) Uani 1 1 d . . . . .
O2 O 0.3477(5) 0.7926(2) 0.60631(17) 0.0536(10) Uani 1 1 d . . . . .
O3 O 0.5552(5) 0.6253(2) 0.57212(18) 0.0570(10) Uani 1 1 d . . . . .
O4 O 0.7504(4) 0.7152(2) 0.59790(17) 0.0476(9) Uani 1 1 d . . . . .
N1 N 0.6983(5) 0.8065(2) 0.73107(19) 0.0401(10) Uani 1 1 d . . . . .
N2 N 0.5204(5) 0.6766(2) 0.7208(2) 0.0402(10) Uani 1 1 d . . . . .
C1 C -0.0823(6) 0.9860(3) 0.5048(2) 0.0417(13) Uani 1 1 d . . . . .
C2 C -0.0927(7) 0.9181(3) 0.5396(3) 0.0498(14) Uani 1 1 d . . . . .
H2 H -0.198481 0.900057 0.546435 0.060 Uiso 1 1 calc R U . . .
C3 C 0.0543(7) 0.8781(3) 0.5637(3) 0.0485(14) Uani 1 1 d . . . . .
H3 H 0.045751 0.832580 0.586485 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2173(7) 0.9033(3) 0.5554(2) 0.0451(14) Uani 1 1 d . . . . .
C5 C 0.2316(7) 0.9695(3) 0.5224(3) 0.0470(14) Uani 1 1 d . . . . .
H5 H 0.339495 0.986508 0.517178 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3769(8) 0.8586(4) 0.5840(3) 0.0515(15) Uani 1 1 d . . . . .
C7 C 1.0864(6) 0.5129(3) 0.5042(2) 0.0354(12) Uani 1 1 d . . . . .
C8 C 1.1277(6) 0.5853(3) 0.5336(2) 0.0421(13) Uani 1 1 d . . . . .
H8 H 1.239503 0.603351 0.538708 0.051 Uiso 1 1 calc R U . . .
C9 C 1.0045(7) 0.6289(3) 0.5546(2) 0.0423(13) Uani 1 1 d . . . . .
H9 H 1.033952 0.676011 0.574354 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8345(6) 0.6034(3) 0.5468(2) 0.0384(12) Uani 1 1 d . . . . .
C11 C 0.7905(6) 0.5347(3) 0.5187(2) 0.0391(12) Uani 1 1 d . . . . .
H11 H 0.677592 0.518173 0.514221 0.047 Uiso 1 1 calc R U . . .
C12 C 0.7008(7) 0.6504(3) 0.5726(2) 0.0421(13) Uani 1 1 d . . . . .
C13 C 0.7895(7) 0.8706(3) 0.7352(3) 0.0514(14) Uani 1 1 d . . . . .
H13 H 0.801059 0.895665 0.695652 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8690(7) 0.9016(4) 0.7975(3) 0.0615(17) Uani 1 1 d . . . . .
H14 H 0.930855 0.946745 0.798979 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8542(7) 0.8648(4) 0.8551(3) 0.0584(16) Uani 1 1 d . . . . .
H15 H 0.907434 0.884730 0.896366 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7599(7) 0.7972(3) 0.8534(3) 0.0467(14) Uani 1 1 d . . . . .
C17 C 0.7365(7) 0.7549(4) 0.9121(3) 0.0587(16) Uani 1 1 d . . . . .
H17 H 0.784253 0.772816 0.954845 0.070 Uiso 1 1 calc R U . . .
C18 C 0.6462(8) 0.6895(4) 0.9059(3) 0.0615(17) Uani 1 1 d . . . . .
H18 H 0.633609 0.662857 0.944518 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5691(7) 0.6599(3) 0.8412(3) 0.0472(14) Uani 1 1 d . . . . .
C20 C 0.4776(7) 0.5917(4) 0.8331(3) 0.0589(16) Uani 1 1 d . . . . .
H20 H 0.464053 0.562787 0.870411 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4086(8) 0.5682(4) 0.7698(3) 0.0621(17) Uani 1 1 d . . . . .
H21 H 0.345431 0.523326 0.763405 0.075 Uiso 1 1 calc R U . . .
C22 C 0.4329(7) 0.6114(3) 0.7147(3) 0.0510(14) Uani 1 1 d . . . . .
H22 H 0.386116 0.594096 0.671629 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5885(6) 0.7003(3) 0.7839(2) 0.0391(12) Uani 1 1 d . . . . .
C24 C 0.6840(6) 0.7699(3) 0.7893(2) 0.0380(13) Uani 1 1 d . . . . .
C25 C 1.1190(7) 0.6860(3) 0.8573(2) 0.0467(14) Uani 1 1 d . . . . .
C26 C 1.0337(7) 0.6169(4) 0.8597(3) 0.0624(17) Uani 1 1 d . . . . .
H26 H 1.027185 0.594556 0.900952 0.075 Uiso 1 1 calc R U . . .
C27 C 0.9588(8) 0.5818(4) 0.8001(3) 0.0668(18) Uani 1 1 d . . . . .
H27 H 0.903626 0.535165 0.800872 0.080 Uiso 1 1 calc R U . . .
C28 C 0.9672(8) 0.6171(4) 0.7390(3) 0.0609(17) Uani 1 1 d . . . . .
H28 H 0.915214 0.593882 0.698992 0.073 Uiso 1 1 calc R U . . .
C29 C 1.0494(7) 0.6847(4) 0.7362(3) 0.0551(16) Uani 1 1 d . . . . .
H29 H 1.053319 0.707095 0.694734 0.066 Uiso 1 1 calc R U . . .
C30 C 1.1275(7) 0.7201(3) 0.7957(3) 0.0452(14) Uani 1 1 d . . . . .
C31 C 1.2196(6) 0.7914(3) 0.8046(2) 0.0426(13) Uani 1 1 d . . . . .
C32 C 1.2556(7) 0.8439(4) 0.7573(3) 0.0565(16) Uani 1 1 d . . . . .
H32 H 1.220668 0.834342 0.711531 0.068 Uiso 1 1 calc R U . . .
C33 C 1.3419(8) 0.9093(4) 0.7779(4) 0.0708(19) Uani 1 1 d . . . . .
H33 H 1.363989 0.944233 0.745868 0.085 Uiso 1 1 calc R U . . .
C34 C 1.3969(8) 0.9247(4) 0.8454(4) 0.0714(19) Uani 1 1 d . . . . .
H34 H 1.455181 0.969771 0.858284 0.086 Uiso 1 1 calc R U . . .
C35 C 1.3669(7) 0.8744(4) 0.8936(3) 0.0613(16) Uani 1 1 d . . . . .
H35 H 1.406014 0.884308 0.939117 0.074 Uiso 1 1 calc R U . . .
C36 C 1.2764(7) 0.8079(3) 0.8730(3) 0.0477(14) 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'
S S 0.1246 0.1234 '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 O4 127.85(15) . . ?
O2 Zn1 N1 114.98(15) . . ?
O4 Zn1 N1 105.49(16) . . ?
O2 Zn1 N2 104.51(16) . . ?
O4 Zn1 N2 114.32(15) . . ?
N1 Zn1 N2 79.46(17) . . ?
C25 S1 C36 90.4(3) . . ?
C6 O2 Zn1 106.1(4) . . ?
C12 O4 Zn1 106.1(3) . . ?
C13 N1 C24 118.4(5) . . ?
C13 N1 Zn1 128.8(4) . . ?
C24 N1 Zn1 112.8(3) . . ?
C22 N2 C23 117.7(5) . . ?
C22 N2 Zn1 129.0(4) . . ?
C23 N2 Zn1 113.4(3) . . ?
C2 C1 C5 122.4(5) . 3_576 ?
C2 C1 C1 119.8(6) . 3_576 ?
C5 C1 C1 117.8(6) 3_576 3_576 ?
C3 C2 C1 119.5(5) . . ?
C2 C3 C4 122.5(6) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 C6 119.6(5) . . ?
C3 C4 C6 121.1(5) . . ?
C4 C5 C1 121.0(5) . 3_576 ?
O1 C6 O2 123.8(5) . . ?
O1 C6 C4 121.9(6) . . ?
O2 C6 C4 114.3(5) . . ?
C8 C7 C7 118.7(6) . 3_766 ?
C8 C7 C11 122.9(4) . 3_766 ?
C7 C7 C11 118.3(6) 3_766 3_766 ?
C9 C8 C7 120.6(5) . . ?
C8 C9 C10 120.9(5) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 C12 119.3(5) . . ?
C9 C10 C12 120.5(5) . . ?
C10 C11 C7 121.4(5) . 3_766 ?
O3 C12 O4 122.7(5) . . ?
O3 C12 C10 121.1(5) . . ?
O4 C12 C10 116.1(5) . . ?
N1 C13 C14 122.2(6) . . ?
C15 C14 C13 119.1(6) . . ?
C14 C15 C16 120.9(5) . . ?
C15 C16 C24 116.6(5) . . ?
C15 C16 C17 124.6(5) . . ?
C24 C16 C17 118.8(5) . . ?
C18 C17 C16 120.7(5) . . ?
C17 C18 C19 121.7(6) . . ?
C23 C19 C20 118.4(5) . . ?
C23 C19 C18 118.6(6) . . ?
C20 C19 C18 123.0(6) . . ?
C21 C20 C19 118.9(6) . . ?
C20 C21 C22 119.7(6) . . ?
N2 C22 C21 122.7(5) . . ?
N2 C23 C19 122.6(5) . . ?
N2 C23 C24 116.7(4) . . ?
C19 C23 C24 120.7(5) . . ?
N1 C24 C16 122.8(5) . . ?
N1 C24 C23 117.7(4) . . ?
C16 C24 C23 119.5(5) . . ?
C30 C25 C26 120.6(5) . . ?
C30 C25 S1 113.7(5) . . ?
C26 C25 S1 125.7(4) . . ?
C27 C26 C25 119.4(6) . . ?
C26 C27 C28 119.2(6) . . ?
C29 C28 C27 121.7(6) . . ?
C28 C29 C30 119.8(5) . . ?
C25 C30 C29 119.3(6) . . ?
C25 C30 C31 111.6(5) . . ?
C29 C30 C31 129.1(5) . . ?
C32 C31 C36 117.8(6) . . ?
C32 C31 C30 130.7(5) . . ?
C36 C31 C30 111.5(5) . . ?
C33 C32 C31 120.3(6) . . ?
C32 C33 C34 121.1(6) . . ?
C35 C34 C33 120.8(7) . . ?
C34 C35 C36 118.5(6) . . ?
C35 C36 C31 121.4(5) . . ?
C35 C36 S1 125.7(5) . . ?
C31 C36 S1 112.9(4) . . ?
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 1.945(4) . ?
Zn1 O4 1.956(3) . ?
Zn1 N1 2.087(4) . ?
Zn1 N2 2.093(4) . ?
S1 C25 1.732(6) . ?
S1 C36 1.747(6) . ?
O1 C6 1.223(7) . ?
O2 C6 1.279(7) . ?
O3 C12 1.235(6) . ?
O4 C12 1.279(6) . ?
N1 C13 1.332(7) . ?
N1 C24 1.361(6) . ?
N2 C22 1.333(7) . ?
N2 C23 1.353(6) . ?
C1 C2 1.394(7) . ?
C1 C5 1.440(7) 3_576 ?
C1 C1 1.441(10) 3_576 ?
C2 C3 1.372(7) . ?
C3 C4 1.405(7) . ?
C4 C5 1.356(7) . ?
C4 C6 1.511(7) . ?
C7 C8 1.415(7) . ?
C7 C7 1.424(9) 3_766 ?
C7 C11 1.425(6) 3_766 ?
C8 C9 1.367(6) . ?
C9 C10 1.402(7) . ?
C10 C11 1.351(7) . ?
C10 C12 1.509(7) . ?
C13 C14 1.407(8) . ?
C14 C15 1.353(8) . ?
C15 C16 1.400(8) . ?
C16 C24 1.408(7) . ?
C16 C17 1.438(8) . ?
C17 C18 1.347(8) . ?
C18 C19 1.432(8) . ?
C19 C23 1.389(7) . ?
C19 C20 1.395(8) . ?
C20 C21 1.358(8) . ?
C21 C22 1.387(8) . ?
C23 C24 1.431(7) . ?
C25 C30 1.392(7) . ?
C25 C26 1.395(8) . ?
C26 C27 1.383(8) . ?
C27 C28 1.392(8) . ?
C28 C29 1.360(8) . ?
C29 C30 1.392(8) . ?
C30 C31 1.444(8) . ?
C31 C32 1.393(7) . ?
C31 C36 1.402(7) . ?
C32 C33 1.362(9) . ?
C33 C34 1.377(9) . ?
C34 C35 1.366(8) . ?
C35 C36 1.394(8) . ?
