Idiosyncatic recognition of Zn<sup>2+</sup> and CN<sup>-</sup> using pyrazolyl-hydroxy-coumarin scaffold and live cell imaging: depiction of luminescent Zn(II)-metallocryptand.
Paul, Sukanya; Maity, Suvendu; Halder, Satyajit; Dutta, Basudeb; Jana, Srikanta; Jana, Kuladip; Sinha, Chittaranjan; Dalton transactions (Cambridge, England : 2003) 51 (2022) 3198–3212; doi:10.1039/d1dt03654h

data_7709307
_publ_section_title
;
 Idiosyncatic recognition of Zn<sup>2+</sup> and CN<sup>-</sup> using
 pyrazolyl-hydroxy-coumarin scaffold and live cell imaging: depiction of
 luminescent Zn(II)-metallocryptand.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3198
_journal_page_last               3212
_journal_paper_doi               10.1039/d1dt03654h
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         '2(C122.889 H84.334 N18 O19.889 S0.787 Zn6)'
_chemical_formula_sum            'C245.78 H168.66 N36 O39.78 S1.57 Zn12'
_chemical_formula_weight         5097.43
_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             2021-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.163(2)
_cell_angle_beta                 100.276(2)
_cell_angle_gamma                106.205(2)
_cell_formula_units_Z            1
_cell_length_a                   17.5384(14)
_cell_length_b                   17.6613(12)
_cell_length_c                   24.5865(16)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100.4
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.36
_cell_volume                     7072.1(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution
'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.4
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0873
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69849
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0857 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.8134.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       prism
_exptl_crystal_F_000             2599
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         26162
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15187
_reflns_number_total             26162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03654h2.cif
_cod_data_source_block           zn6abc_a
_cod_depositor_comments
'Adding full bibliography for 7709306--7709307.cif.'
_cod_database_code               7709307
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O19: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C050) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C0) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C121) \\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 O20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C050, S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O20)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C04K)=1-FVAR(1)
 Sof(S1)=Sof(C050)=Sof(H05A)=Sof(H05B)=Sof(H05C)=Sof(H04A)=Sof(H04B)=Sof(H04C)=
 FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C61(H61), C101(H101), C33(H33), C11(H11), C50(H50), C90(H90),
 C40(H40), C13(H13), C113(H113), C48(H48), C79(H79), C88(H88), C64(H64),
 C44(H44), C23(H23), C65(H65), C83(H83), C53(H53), C94(H94), C36(H36), C24(H24),
  C93(H93), C84(H84), C27(H27), C42(H42), C45(H45), C69(H69), C39(H39),
 C54(H54), C16(H16), C47(H47), C2(H2), C20(H20), C58(H58), C87(H87), C116(H116),
  C38(H38), C85(H85), C3(H3), C46(H46), C109(H109), C105(H105), C98(H98),
 C86(H86), C8(H8), C19(H19), C37(H37), C117(H117), C104(H104), C17(H17),
 C18(H18), C74(H74), C118(H118), C78(H78), C120(H120), C119(H119), C75(H75),
 C77(H77), C76(H76)
5.b Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C30(H30A,H30B,H30C), C60(H60A,H60B,H60C), C100(H10A,H10B,
 H10C), C111(H11A,H11B,H11C), C10(H10D,H10E,H10F), C050(H05A,H05B,H05C), C0(H0A,
 H0B,H0C), C04K(H04A,H04B,H04C), C121(H12A,H12B,H12C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              87164
_shelx_fab_checksum              67722
_olex2_submission_special_instructions 'No special instructions were received'