Benzothiazole integrated into a cryptand for ESIPT-based selective chemosensor for Zn<sup>2+</sup> ions.
Gupta, Mayank; Sahana, Sunanda; Sharma, Vivekanand; Bharadwaj, Parimal K.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7801–7808; doi:10.1039/c9dt00548j

data_7049703
_publ_section_title
;
 Benzothiazole integrated into a cryptand for ESIPT-based selective
 chemosensor for Zn<sup>2+</sup> ions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7801
_journal_page_last               7808
_journal_paper_doi               10.1039/c9dt00548j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C57 H62.5 N11 O3.5 S3)'
_chemical_formula_sum            'C114 H125 N22 O7 S6'
_chemical_formula_weight         2107.71
_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_date             2019-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-04 deposited with the CCDC.    2019-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.963(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.135(11)
_cell_length_b                   14.185(4)
_cell_length_c                   24.132(6)
_cell_measurement_reflns_used    7071
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.37
_cell_volume                     11074(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1438
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.218
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1642 before and 0.0810 after correction. The Ratio of minimum to maximum transmission is 0.7278. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       plate
_exptl_crystal_F_000             4460
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9751
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0831
_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^)+(0.1100P)^2^+41.7322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5454
_reflns_number_total             9751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00548j2.cif
_cod_data_source_block           7aprc
_cod_depositor_comments          'Adding full bibliography for 7049703.cif.'
_cod_database_code               7049703
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.956
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C54-N14
 1.46 with sigma of 0.002
 C62-N14
 1.46 with sigma of 0.02
 N14-H14
 0.8 with sigma of 0.02
 C37-C6AA \\sim C37-C6AB
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
S1 \\sim C6AA \\sim C7AA \\sim C5 \\sim C8AA \\sim C7 \\sim C8 \\sim C11 \\sim
N1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C6AB \\sim N1A \\sim C7AB \\sim C7A \\sim C11A \\sim C8A \\sim C8AB \\sim C5A
\\sim S1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C9AA \\sim N13 \\sim C49 \\sim C57 \\sim C0BA \\sim C89 \\sim C69 \\sim C64
\\sim S0AA: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C35 \\sim N10 \\sim C1AA \\sim C3 \\sim C2AA \\sim C3AA \\sim C4AA \\sim C0AA
\\sim S3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7AA) = Uanis(C5A)
Uanis(C7AB) = Uanis(C5)
Uanis(C8AA) = Uanis(C11A)
Uanis(C8A) = Uanis(C8)
Uanis(C7) = Uanis(C8AB)
Uanis(C6AB) = Uanis(C6AA)
5. Others
 Sof(C6AB)=Sof(N1A)=Sof(C7AB)=Sof(C5A)=Sof(C8AB)=Sof(H8AB)=Sof(C8A)=Sof(H8A)=
 Sof(C11A)=Sof(H11C)=Sof(C7A)=Sof(H7A)=Sof(S1A)=1-FVAR(1)
 Sof(S1)=Sof(C6AA)=Sof(C5)=Sof(C7AA)=Sof(C7)=Sof(H7)=Sof(C11)=Sof(H11)=Sof(C8)=
 Sof(H8)=Sof(C8AA)=Sof(H8AA)=Sof(N1)=FVAR(1)
 Fixed Sof: O1(0.5) H1(0.5)
6.a Riding coordinates:
 N15(H15), N36(H36)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C34(H34A,H34B), C42(H42A,H42B), C50(H50A,H50B), C54(H54A,
 H54B), C62(H62A,H62B), C66(H66A,H66B), C72(H72A,H72B), C76(H76A,H76B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
  C90(H90A,H90B), C91(H91A,H91B), C100(H10A,H10B), C112(H11A,H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C17(H17), C19(H19), C29(H29), C4AA(H4AA), C3AA(H3AA), C2AA(H2AA),
 C3(H3A), C59(H59), C7(H7), C11(H11), C8(H8), C8AA(H8AA), C8AB(H8AB), C8A(H8A),
 C11A(H11C), C7A(H7A), C57(H57), C69(H69), C89(H89), C0BA(H0BA)
6.d Fitted hexagon refined as free rotating group:
 C1AA(C0AA,C4AA,C3AA,C2AA,C3), C5AA(C37,C22,C38,C59,C55), C5(C7AA,C7,C11,C8,
 C8AA), C7AB(C5A,C8AB,C8A,C11A,C7A)
6.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6), O71(H71), O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'