#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:45:40 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/84/7058415.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_7058415
loop_
_publ_author_name
'Karmakar, Mainak'
'Roy, Sourav'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 A series of trinuclear zinc(ii) complexes with reduced Schiff base
 ligands: turn-off fluorescent chemosensors with high selectivity for
 nitroaromatics
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10093
_journal_paper_doi               10.1039/C9NJ02060H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C44 H56 N6 O8 S2 Zn3'
_chemical_formula_sum            'C44 H56 N6 O8 S2 Zn3'
_chemical_formula_weight         1057.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-03-08 deposited with the CCDC.    2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.515(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4208(9)
_cell_length_b                   23.0367(19)
_cell_length_c                   18.5090(15)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.311
_cell_measurement_theta_min      2.01
_cell_volume                     4854.6(7)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83369
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.311
_diffrn_reflns_theta_min         2.208
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       neddle
_exptl_crystal_F_000             2192.0
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0350
_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)+(0.0624P)²+3.1265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3955
_reflns_number_total             5475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj02060h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7058414--7058418.cif.'
_cod_database_code               7058415
_shelx_shelxl_version_number     2018/1
_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+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C2 C 0.8908(13) 0.3849(8) 0.6019(9) 0.165(7) Uani 0.478(16) 1 d . . P A 1
H2A H 0.854178 0.396008 0.555523 0.247 Uiso 0.478(16) 1 calc R U P A 1
H2B H 0.924913 0.346970 0.598398 0.247 Uiso 0.478(16) 1 calc R U P A 1
H2C H 0.951073 0.412336 0.616871 0.247 Uiso 0.478(16) 1 calc R U P A 1
C1 C 0.8069(13) 0.3837(5) 0.6526(10) 0.142(6) Uani 0.478(16) 1 d . . P A 1
H1A H 0.731994 0.385051 0.624100 0.170 Uiso 0.478(16) 1 calc R U P A 1
H1B H 0.812552 0.345108 0.673428 0.170 Uiso 0.478(16) 1 calc R U P A 1
C2A C 0.917(2) 0.3775(11) 0.6520(18) 0.215(10) Uiso 0.522(16) 1 d . . P A 2
H2A1 H 0.876824 0.395915 0.610603 0.323 Uiso 0.522(16) 1 calc R U P A 2
H2A2 H 0.895797 0.337218 0.652759 0.323 Uiso 0.522(16) 1 calc R U P A 2
H2A3 H 1.000362 0.380922 0.649019 0.323 Uiso 0.522(16) 1 calc R U P A 2
C1A C 0.895(2) 0.3962(10) 0.6959(12) 0.217(9) Uiso 0.522(16) 1 d . . P A 2
H1A1 H 0.953232 0.426528 0.705472 0.261 Uiso 0.522(16) 1 calc R U P A 2
H1A2 H 0.911341 0.367462 0.733688 0.261 Uiso 0.522(16) 1 calc R U P A 2
Zn2 Zn 0.500000 0.37283(2) 0.750000 0.06231(15) Uani 1 2 d S T P . .
Zn1 Zn 0.43022(3) 0.41965(2) 0.59304(2) 0.06723(14) Uani 1 1 d . . . . .
S1 S 0.66151(13) 0.31457(6) 0.45048(7) 0.1207(4) Uani 1 1 d . . . . .
O2 O 0.39848(19) 0.35456(9) 0.66111(10) 0.0707(5) Uani 1 1 d . . . . .
O1 O 0.55678(19) 0.43129(9) 0.67747(11) 0.0678(5) Uani 1 1 d . . . . .
O4 O 0.3749(2) 0.29861(10) 0.78002(12) 0.0839(6) Uani 1 1 d . . . . .
N1 N 0.3828(3) 0.50692(13) 0.59377(15) 0.0768(7) Uani 1 1 d . . . . .
N3 N 0.5388(3) 0.39875(13) 0.51720(14) 0.0810(8) Uani 1 1 d . . . . .
C19 C 0.3084(3) 0.31709(13) 0.66079(17) 0.0716(8) Uani 1 1 d . . . . .
O3 O 0.7935(3) 0.42039(18) 0.7109(2) 0.1253(11) Uani 1 1 d . . . . .
C9 C 0.4468(4) 0.53925(15) 0.65349(17) 0.0888(11) Uani 1 1 d . . . . .
H9A H 0.418364 0.526561 0.698915 0.107 Uiso 1 1 calc R U . . .
H9B H 0.428122 0.580150 0.647812 0.107 Uiso 1 1 calc R U . . .
C15 C 0.1379(4) 0.26967(19) 0.6045(3) 0.1030(13) Uani 1 1 d . . . . .
H15 H 0.085610 0.263368 0.564199 0.124 Uiso 1 1 calc R U . . .
C22 C 0.5891(3) 0.36323(15) 0.48985(16) 0.0704(7) Uani 1 1 d . . . . .
C7 C 0.5771(4) 0.53254(14) 0.65835(15) 0.0803(9) Uani 1 1 d . . . . .
N2 N 0.2751(3) 0.39589(16) 0.52654(16) 0.0917(9) Uani 1 1 d . . . . .
H2 H 0.292429 0.405579 0.476939 0.110 Uiso 1 1 calc R U . . .
C14 C 0.2330(3) 0.30732(16) 0.5988(2) 0.0843(9) Uani 1 1 d . . . . .
C18 C 0.2916(3) 0.28674(13) 0.7245(2) 0.0776(9) Uani 1 1 d . . . . .
C12 C 0.1658(4) 0.4268(2) 0.5380(3) 0.1157(15) Uani 1 1 d . . . . .
H12A H 0.140465 0.416587 0.585126 0.139 Uiso 1 1 calc R U . . .
H12B H 0.105094 0.414664 0.501533 0.139 Uiso 1 1 calc R U . . .
C4 C 0.8181(5) 0.5222(3) 0.6855(3) 0.1223(17) Uani 1 1 d . . . . .
H4 H 0.898928 0.519161 0.695402 0.147 Uiso 1 1 calc R U . . .
C11 C 0.1809(4) 0.4921(2) 0.5339(3) 0.1171(15) Uani 1 1 d . . . . .
H11A H 0.216009 0.501399 0.489283 0.141 Uiso 1 1 calc R U . . .
H11B H 0.103796 0.509992 0.531488 0.141 Uiso 1 1 calc R U . . .
C20 C 0.3754(4) 0.2684(2) 0.8482(2) 0.1055(13) Uani 1 1 d . . . . .
H20A H 0.295136 0.263628 0.860883 0.127 Uiso 1 1 calc R U . . .
H20B H 0.416880 0.291621 0.885688 0.127 Uiso 1 1 calc R U . . .
C17 C 0.1981(4) 0.24917(16) 0.7282(3) 0.0980(12) Uani 1 1 d . . . . .
H17 H 0.187677 0.228924 0.770710 0.118 Uiso 1 1 calc R U . . .
C13 C 0.2604(4) 0.3321(2) 0.5268(2) 0.1014(12) Uani 1 1 d . . . . .
H13A H 0.331918 0.314351 0.512450 0.122 Uiso 1 1 calc R U . . .
H13B H 0.197456 0.321807 0.490855 0.122 Uiso 1 1 calc R U . . .
C21 C 0.4322(5) 0.2104(2) 0.8457(3) 0.148(2) Uani 1 1 d . . . . .
H21A H 0.430584 0.191810 0.892040 0.222 Uiso 1 1 calc R U . . .
H21B H 0.390409 0.186937 0.809303 0.222 Uiso 1 1 calc R U . . .
H21C H 0.512109 0.214920 0.834100 0.222 Uiso 1 1 calc R U . . .
C6 C 0.6513(6) 0.58044(18) 0.6547(2) 0.1094(16) Uani 1 1 d . . . . .
H6 H 0.619287 0.616707 0.643134 0.131 Uiso 1 1 calc R U . . .
C3 C 0.7475(4) 0.47286(19) 0.68883(19) 0.0896(10) Uani 1 1 d . . . . .
C10 C 0.2554(4) 0.51833(19) 0.5965(3) 0.1056(13) Uani 1 1 d . . . . .
H10A H 0.242564 0.559957 0.596767 0.127 Uiso 1 1 calc R U . . .
H10B H 0.230053 0.502856 0.641492 0.127 Uiso 1 1 calc R U . . .
C8 C 0.6264(3) 0.47760(14) 0.67487(15) 0.0703(8) Uani 1 1 d . . . . .
C5 C 0.7686(7) 0.5749(3) 0.6677(3) 0.135(2) Uani 1 1 d . . . . .
H5 H 0.816475 0.607348 0.664575 0.162 Uiso 1 1 calc R U . . .
C16 C 0.1202(4) 0.24211(18) 0.6678(3) 0.1092(14) Uani 1 1 d . . . . .
H16 H 0.054930 0.218270 0.670416 0.131 Uiso 1 1 calc R U . . .
H1N H 0.400(3) 0.5212(16) 0.556(2) 0.086(11) Uiso 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'
Na Na 0.0362 0.0249 '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
O3 C1 C2 129.5(13) . .
C2A C1A O3 130(3) . .
O2 Zn2 O2 155.47(13) 2_656 .
O2 Zn2 O1 119.36(9) 2_656 .
O2 Zn2 O1 77.86(8) . .
O2 Zn2 O1 77.86(8) 2_656 2_656
O2 Zn2 O1 119.36(9) . 2_656
O1 Zn2 O1 97.51(12) . 2_656
O2 Zn2 O4 73.24(8) 2_656 2_656
O2 Zn2 O4 88.61(9) . 2_656
O1 Zn2 O4 95.45(8) . 2_656
O1 Zn2 O4 151.07(9) 2_656 2_656
O2 Zn2 O4 88.61(9) 2_656 .
O2 Zn2 O4 73.24(8) . .
O1 Zn2 O4 151.07(9) . .
O1 Zn2 O4 95.45(9) 2_656 .
O4 Zn2 O4 85.24(13) 2_656 .
O2 Zn2 Zn1 38.39(6) 2_656 2_656
O2 Zn2 Zn1 158.38(6) . 2_656
O1 Zn2 Zn1 108.10(6) . 2_656
O1 Zn2 Zn1 40.25(6) 2_656 2_656
O4 Zn2 Zn1 110.96(6) 2_656 2_656
O4 Zn2 Zn1 98.48(6) . 2_656
O2 Zn2 Zn1 158.38(6) 2_656 .
O2 Zn2 Zn1 38.39(6) . .
O1 Zn2 Zn1 40.25(6) . .
O1 Zn2 Zn1 108.10(6) 2_656 .
O4 Zn2 Zn1 98.48(6) 2_656 .
O4 Zn2 Zn1 110.96(6) . .
Zn1 Zn2 Zn1 139.85(2) 2_656 .
N3 Zn1 O2 114.34(10) . .
N3 Zn1 O1 97.29(11) . .
O2 Zn1 O1 76.83(8) . .
N3 Zn1 N1 114.33(11) . .
O2 Zn1 N1 131.04(10) . .
O1 Zn1 N1 92.09(10) . .
N3 Zn1 N2 93.73(12) . .
O2 Zn1 N2 89.30(11) . .
O1 Zn1 N2 164.94(10) . .
N1 Zn1 N2 92.68(13) . .
N3 Zn1 Zn2 116.07(8) . .
O2 Zn1 Zn2 37.77(6) . .
O1 Zn1 Zn2 39.82(5) . .
N1 Zn1 Zn2 111.87(8) . .
N2 Zn1 Zn2 125.48(9) . .
C19 O2 Zn2 122.56(19) . .
C19 O2 Zn1 130.8(2) . .
Zn2 O2 Zn1 103.85(9) . .
C8 O1 Zn2 140.54(18) . .
C8 O1 Zn1 117.46(17) . .
Zn2 O1 Zn1 99.93(9) . .
C18 O4 C20 121.0(3) . .
C18 O4 Zn2 111.75(18) . .
C20 O4 Zn2 127.2(2) . .
C9 N1 C10 108.3(3) . .
C9 N1 Zn1 112.2(2) . .
C10 N1 Zn1 115.3(3) . .
C22 N3 Zn1 147.6(3) . .
O2 C19 C18 118.3(3) . .
O2 C19 C14 121.9(3) . .
C18 C19 C14 119.7(3) . .
C1 O3 C3 111.6(7) . .
C3 O3 C1A 128.8(10) . .
N1 C9 C7 115.2(3) . .
C16 C15 C14 121.5(4) . .
N3 C22 S1 178.6(3) . .
C6 C7 C8 119.1(4) . .
C6 C7 C9 121.4(4) . .
C8 C7 C9 119.1(3) . .
C12 N2 C13 112.5(4) . .
C12 N2 Zn1 117.8(3) . .
C13 N2 Zn1 109.9(2) . .
C19 C14 C15 117.9(4) . .
C19 C14 C13 120.6(3) . .
C15 C14 C13 121.3(4) . .
O4 C18 C17 125.5(4) . .
O4 C18 C19 113.5(3) . .
C17 C18 C19 121.0(4) . .
N2 C12 C11 111.9(4) . .
C5 C4 C3 120.3(5) . .
C10 C11 C12 114.7(4) . .
O4 C20 C21 112.2(4) . .
C18 C17 C16 118.9(4) . .
N2 C13 C14 114.4(3) . .
C5 C6 C7 121.0(5) . .
O3 C3 C8 118.5(3) . .
O3 C3 C4 121.5(4) . .
C8 C3 C4 119.8(4) . .
N1 C10 C11 113.4(3) . .
O1 C8 C3 121.1(3) . .
O1 C8 C7 119.8(3) . .
C3 C8 C7 119.0(3) . .
C6 C5 C4 120.8(4) . .
C15 C16 C17 120.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C1 1.393(18) .
C1 O3 1.388(17) .
C2A C1A 0.97(3) .
C1A O3 1.34(2) .
Zn2 O2 1.982(2) 2_656
Zn2 O2 1.982(2) .
Zn2 O1 2.0429(19) .
Zn2 O1 2.0429(19) 2_656
Zn2 O4 2.324(2) 2_656
Zn2 O4 2.324(2) .
Zn2 Zn1 3.1422(4) 2_656
Zn2 Zn1 3.1422(4) .
Zn1 N3 2.003(3) .
Zn1 O2 2.010(2) .
Zn1 O1 2.061(2) .
Zn1 N1 2.082(3) .
Zn1 N2 2.147(3) .
S1 C22 1.602(3) .
O2 C19 1.343(4) .
O1 C8 1.333(4) .
O4 C18 1.373(4) .
O4 C20 1.441(4) .
N1 C9 1.478(5) .
N1 C10 1.484(5) .
N3 C22 1.141(4) .
C19 C18 1.397(5) .
C19 C14 1.398(5) .
O3 C3 1.368(5) .
C9 C7 1.491(6) .
C15 C16 1.361(6) .
C15 C14 1.401(6) .
C7 C6 1.396(6) .
C7 C8 1.409(5) .
N2 C12 1.467(5) .
N2 C13 1.478(5) .
C14 C13 1.504(6) .
C18 C17 1.380(5) .
C12 C11 1.515(7) .
C4 C5 1.370(8) .
C4 C3 1.397(6) .
C11 C10 1.510(7) .
C20 C21 1.488(7) .
C17 C16 1.383(6) .
C6 C5 1.349(8) .
C3 C8 1.392(5) .
