Exploitation of a 1D coordination polymer as a portable kit for an eye-catching fluorometric response towards sensing of trivalent cations.
Datta, Sourav; Dey, Sunanda; Sinha, Chittaranjan; Dutta, Basudeb; Banerjee, Priyabrata; Mir, Mohammad Hedayetullah; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2859–2866; doi:10.1039/d3dt03939k

data_7714900
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.1094P)^2^+0.9099P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              72960
_shelx_hkl_checksum              58587
_olex2_submission_special_instructions 'No special instructions were received'