#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:18:26 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714900.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_7714900
loop_
_publ_author_name
'Datta, Sourav'
'Dey, Sunanda'
'Sinha, Chittaranjan'
'Dutta, Basudeb'
'Banerjee, Priyabrata'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Exploitation of a 1D coordination polymer as a portable kit for an
 eye-catching fluorometric response towards sensing of trivalent cations.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2859
_journal_page_last               2866
_journal_paper_doi               10.1039/d3dt03939k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H26 Cd N4 S2'
_chemical_formula_sum            'C36 H26 Cd N4 S2'
_chemical_formula_weight         691.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-24 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                73.890(3)
_cell_angle_beta                 83.762(3)
_cell_angle_gamma                75.613(3)
_cell_formula_units_Z            1
_cell_length_a                   5.9560(6)
_cell_length_b                   9.0721(10)
_cell_length_c                   15.5189(17)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.40
_cell_volume                     779.64(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_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  0.0561
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10815
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.170
_diffrn_reflns_theta_min         2.400
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.911
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0623
_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)+(0.1094P)²+0.9099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3248
_reflns_number_total             3438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03939k2.cif
_cod_data_source_block           bd_cd_4_a
_cod_depositor_comments          'Adding full bibliography for 7714900.cif.'
_cod_database_code               7714900
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: N2(0.65) N3(0.35)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C13(H13), C2(H2), C11(H11), C4(H4), C5(H5), C12(H12), C17(H17),
 C15(H15), C6(H6), C7(H7), C16(H16), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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
Cd1 Cd 0.500000 0.000000 1.000000 0.03465(18) Uani 1 2 d S . P . .
N1 N 0.5292(7) 0.0672(4) 0.8412(2) 0.0376(8) Uani 1 1 d . . . . .
C9 C 0.9421(9) 0.3410(5) 0.3579(3) 0.0397(9) Uani 1 1 d . . . . .
C10 C 0.9533(10) 0.3840(5) 0.2618(3) 0.0464(11) Uani 1 1 d . . . . .
C8 C 0.7963(9) 0.2392(5) 0.4049(3) 0.0432(10) Uani 1 1 d . . . . .
C3 C 0.5672(9) 0.1447(6) 0.6535(3) 0.0443(10) Uani 1 1 d . . . . .
C1 C 0.7281(9) 0.0186(6) 0.7977(3) 0.0477(11) Uani 1 1 d . . . . .
H1 H 0.855310 -0.041215 0.831307 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6641(10) 0.1860(6) 0.3572(3) 0.0506(11) Uani 1 1 d . . . . .
H13 H 0.567876 0.120151 0.387835 0.061 Uiso 1 1 calc R U . . .
C2 C 0.7537(10) 0.0532(7) 0.7048(3) 0.0521(12) Uani 1 1 d . . . . .
H2 H 0.894487 0.015432 0.677135 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8150(12) 0.3262(6) 0.2163(3) 0.0562(14) Uani 1 1 d . . . . .
H11 H 0.820231 0.353758 0.153907 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3614(11) 0.1952(7) 0.6988(3) 0.0566(13) Uani 1 1 d . . . . .
H4 H 0.231538 0.256405 0.667228 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3514(10) 0.1531(7) 0.7922(3) 0.0517(12) Uani 1 1 d . . . . .
H5 H 0.211818 0.187246 0.821685 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6743(12) 0.2310(7) 0.2626(4) 0.0576(14) Uani 1 1 d . . . . .
H12 H 0.583542 0.195118 0.231343 0.069 Uiso 1 1 calc R U . . .
C17 C 1.0958(12) 0.4849(6) 0.2153(4) 0.0592(14) Uani 1 1 d . . . . .
H17 H 1.103283 0.513023 0.152867 0.071 Uiso 1 1 calc R U . . .
C15 C 1.2126(11) 0.5035(7) 0.3549(4) 0.0594(14) Uani 1 1 d . . . . .
H15 H 1.298518 0.544247 0.385294 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5826(10) 0.1896(6) 0.5541(3) 0.0498(11) Uani 1 1 d . . . . .
H6 H 0.445008 0.217486 0.524244 0.060 Uiso 1 1 calc R U . . .
C7 C 0.7793(10) 0.1930(6) 0.5042(3) 0.0488(11) Uani 1 1 d . . . . .
H7 H 0.916743 0.164065 0.534213 0.059 Uiso 1 1 calc R U . . .
C16 C 1.2252(12) 0.5432(7) 0.2610(4) 0.0640(15) Uani 1 1 d . . . . .
H16 H 1.320782 0.608787 0.229390 0.077 Uiso 1 1 calc R U . . .
N2 N 0.1190(7) 0.1531(5) 0.9957(3) 0.0195(8) Uani 0.65 1 d . . P A 1
S1 S -0.35765(19) 0.26611(13) 0.99900(9) 0.0424(3) Uani 1 1 d . . . . .
C18 C -0.0785(8) 0.1961(4) 0.9973(2) 0.0316(8) Uani 1 1 d . . . . .
C14 C 1.0748(10) 0.4053(6) 0.4025(3) 0.0471(11) Uani 1 1 d . . . . .
H14 H 1.068238 0.380436 0.464866 0.056 Uiso 1 1 calc R U . . .
N3 N 0.2752(14) 0.0878(8) 0.9987(4) 0.0128(13) Uani 0.35 1 d . . P A 2
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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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
N1 Cd1 N1 180.0 . 2_657 ?
N1 Cd1 S1 89.92(9) . 1_655 ?
N1 Cd1 S1 90.08(9) 2_657 1_655 ?
N1 Cd1 S1 90.08(9) . 2_557 ?
N1 Cd1 S1 89.92(9) 2_657 2_557 ?
N2 Cd1 N1 89.77(14) 2_657 . ?
N2 Cd1 N1 90.23(14) 2_657 2_657 ?
N2 Cd1 N1 89.77(14) . 2_657 ?
N2 Cd1 N1 90.23(14) . . ?
N2 Cd1 N2 180.0(2) 2_657 . ?
N2 Cd1 S1 92.75(10) . 2_557 ?
N2 Cd1 S1 87.25(10) . 1_655 ?
N2 Cd1 S1 87.25(10) 2_657 2_557 ?
N2 Cd1 S1 92.75(10) 2_657 1_655 ?
S1 Cd1 S1 180.0 1_655 2_557 ?
N3 Cd1 N1 91.0(3) . . ?
N3 Cd1 N1 89.0(3) 2_657 . ?
N3 Cd1 N3 180.0 2_657 . ?
C1 N1 Cd1 120.8(3) . . ?
C5 N1 Cd1 121.8(3) . . ?
C5 N1 C1 117.5(4) . . ?
C8 C9 C10 119.4(4) . . ?
C14 C9 C10 118.0(4) . . ?
C14 C9 C8 122.6(4) . . ?
C11 C10 C9 118.7(5) . . ?
C17 C10 C9 119.4(5) . . ?
C17 C10 C11 121.8(5) . . ?
C9 C8 C7 120.9(4) . . ?
C13 C8 C9 119.6(4) . . ?
C13 C8 C7 119.5(5) . . ?
C2 C3 C6 122.5(5) . . ?
C4 C3 C2 117.5(4) . . ?
C4 C3 C6 120.1(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(5) . . ?
C2 C1 H1 118.5 . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.5(5) . . ?
C12 C13 H13 119.8 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.6(5) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.6 . . ?
C10 C17 H17 119.6 . . ?
C16 C17 C10 120.9(5) . . ?
C16 C17 H17 119.6 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(5) . . ?
C3 C6 H6 117.6 . . ?
C7 C6 C3 124.9(5) . . ?
C7 C6 H6 117.6 . . ?
C8 C7 H7 117.4 . . ?
C6 C7 C8 125.3(5) . . ?
C6 C7 H7 117.4 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 N2 Cd1 164.8(4) . . ?
C18 S1 Cd1 99.27(14) . 1_455 ?
N2 C18 S1 177.1(4) . . ?
C9 C14 H14 119.5 . . ?
C15 C14 C9 120.9(5) . . ?
C15 C14 H14 119.5 . . ?
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
Cd1 N1 2.367(4) 2_657 ?
Cd1 N1 2.367(4) . ?
Cd1 N2 2.345(4) 2_657 ?
Cd1 N2 2.345(4) . ?
Cd1 S1 2.7461(12) 1_655 ?
Cd1 S1 2.7461(12) 2_557 ?
Cd1 N3 1.377(8) . ?
Cd1 N3 1.377(8) 2_657 ?
N1 C1 1.335(6) . ?
N1 C5 1.321(6) . ?
C9 C10 1.431(6) . ?
C9 C8 1.424(7) . ?
C9 C14 1.420(7) . ?
C10 C11 1.413(8) . ?
C10 C17 1.402(8) . ?
C8 C13 1.383(7) . ?
C8 C7 1.479(6) . ?
C3 C2 1.386(8) . ?
C3 C4 1.385(8) . ?
C3 C6 1.482(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.411(7) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.359(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(7) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.380(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(9) . ?
C15 C14 1.371(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.334(8) . ?
C7 H7 0.9300 . ?
C16 H16 0.9300 . ?
N2 C18 1.143(6) . ?
S1 C18 1.626(5) . ?
C14 H14 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C1 C2 179.3(4) . . . . ?
Cd1 N1 C5 C4 180.0(4) . . . . ?
N1 C1 C2 C3 1.2(8) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C9 C10 C17 C16 0.0(8) . . . . ?
C9 C8 C13 C12 0.5(8) . . . . ?
C9 C8 C7 C6 135.7(6) . . . . ?
C10 C9 C8 C13 -1.4(7) . . . . ?
C10 C9 C8 C7 -179.6(5) . . . . ?
C10 C9 C14 C15 -1.1(8) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C10 C17 C16 C15 -0.9(9) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C8 C9 C10 C17 179.7(5) . . . . ?
C8 C9 C14 C15 -179.7(5) . . . . ?
C8 C13 C12 C11 0.5(9) . . . . ?
C3 C4 C5 N1 0.4(9) . . . . ?
C3 C6 C7 C8 -179.4(5) . . . . ?
C1 N1 C5 C4 -0.2(8) . . . . ?
C13 C8 C7 C6 -42.5(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C2 C3 C6 C7 -22.1(8) . . . . ?
C11 C10 C17 C16 178.4(6) . . . . ?
C4 C3 C2 C1 -1.0(8) . . . . ?
C4 C3 C6 C7 157.5(6) . . . . ?
C5 N1 C1 C2 -0.6(8) . . . . ?
C17 C10 C11 C12 -178.7(6) . . . . ?
C6 C3 C2 C1 178.6(5) . . . . ?
C6 C3 C4 C5 -179.3(5) . . . . ?
C7 C8 C13 C12 178.8(5) . . . . ?
C16 C15 C14 C9 0.2(9) . . . . ?
C14 C9 C10 C11 -177.4(5) . . . . ?
C14 C9 C10 C17 1.0(7) . . . . ?
C14 C9 C8 C13 177.3(5) . . . . ?
C14 C9 C8 C7 -1.0(7) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?
