[Cu<sup>II</sup>{(L<sup>ISQ</sup>)˙<sup>-</sup>}<sub>2</sub>] (H<sub>2</sub>L: thioether-appended o-aminophenol ligand) monocation triggers change in donor site from N<sub>2</sub>O<sub>2</sub> to N<sub>2</sub>O<sub>(2)</sub>S and valence-tautomerism.
Rajput, Amit; Saha, Anannya; Barman, Suman K.; Lloret, Francesc; Mukherjee, Rabindranath; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1795–1813; doi:10.1039/c8dt03778g

data_7048429
_publ_section_title
;
 [Cu<sup>II</sup>{(L<sup>ISQ</sup>)&#x02D9;<sup>-</sup>}<sub>2</sub>]
 (H<sub>2</sub>L: thioether-appended o-aminophenol ligand) monocation
 triggers change in donor site from N<sub>2</sub>O<sub>2</sub> to
 N<sub>2</sub>O<sub>(2)</sub>S and valence-tautomerism.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1795
_journal_page_last               1813
_journal_paper_doi               10.1039/c8dt03778g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C54 H62 Cu N2 O2 S2, C H2 Cl2'
_chemical_formula_sum            'C55 H64 Cl2 Cu N2 O2 S2'
_chemical_formula_weight         983.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-12 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                116.581(5)
_cell_angle_beta                 99.606(5)
_cell_angle_gamma                95.290(5)
_cell_formula_units_Z            2
_cell_length_a                   13.989(5)
_cell_length_b                   14.305(5)
_cell_length_c                   14.578(5)
_cell_measurement_reflns_used    8767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.024
_cell_measurement_theta_min      1.992
_cell_volume                     2525.8(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13199
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.992
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8767
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5653
_reflns_number_total             8767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03778g2.cif
_cod_data_source_block           1CH2Cl2
_cod_depositor_comments
'Adding full bibliography for 7048429--7048431.cif.'
_cod_database_code               7048429
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2AA) = Uanis(C39)
Uanis(C38) = Uanis(C0AA)
Uanis(C1AA) = Uanis(C37)
3. Others
 Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=
 Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C21(H21A,H21B), C55(H55A,H55B)
4.b Me refined with riding coordinates:
 C2AA(H2AA,H2AB,H2AC), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C40(H40), C17(H17), C7(H7), C19(H19), C34(H34), C46(H46), C23(H23),
 C43(H43), C44(H44), C16(H16), C18(H18), C27(H27), C45(H45), C24(H24), C54(H54),
  C26(H26), C53(H53), C51(H51), C25(H25), C50(H50), C52(H52)
4.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C31(H31A,H31B,H31C), C12(H12A,H12B,H12C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C6(H6A,
 H6B,H6C), C4(H4A,H4B,H4C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_shelx_res_checksum              63396
_olex2_submission_special_instructions 'No special instructions were received'