[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_7048430
_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, F6 P'
_chemical_formula_sum            'C54 H62 Cu F6 N2 O2 P S2'
_chemical_formula_weight         1043.68
_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             2018-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-12 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                93.861(2)
_cell_angle_beta                 103.627(2)
_cell_angle_gamma                92.205(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9852(7)
_cell_length_b                   13.7894(9)
_cell_length_c                   19.6154(12)
_cell_measurement_reflns_used    7880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     2614.7(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41663
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.567
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(Trueblood et al., Acta Crystallogr Sect. A. 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       needle
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   0.744
_exptl_transmission_factor_min   0.548
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         12965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0704
_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^)+(0.0946P)^2^+2.9984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7879
_reflns_number_total             12965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03778g2.cif
_cod_data_source_block           2-293k
_cod_depositor_comments
'Adding full bibliography for 7048429--7048431.cif.'
_cod_database_code               7048430
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.757
_shelx_estimated_absorpt_t_min   0.589
_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) = Uanis(C2AA)
Uanis(C0AA) = Uanis(C37)
Uanis(C38) = Uanis(C1AA)
Uanis(F3) = Uanis(F0AA) = Uanis(F5) = Uanis(F1AA) = Uanis(F4) = Uanis(F2AA) =
Uanis(F6) = Uanis(F3AA)
3. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Fixed Sof: F6(0.5) F5(0.5) F4(0.5) F3(0.5) F2AA(0.5) F1AA(0.5) F0AA(0.5)
 F3AA(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C21(H21A,H21B)
4.b Me refined with riding coordinates:
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC)
4.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C40(H40), C19(H19), C7(H7), C13(H13), C44(H44), C34(H34), C17(H17),
 C50(H50), C45(H45), C54(H54), C26(H26), C16(H16), C27(H27), C52(H52), C18(H18),
  C24(H24), C51(H51), C43(H43), C25(H25), C23(H23), C53(H53)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C38(H38A,H38B,H38C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C),
 C32(H32A,H32B,H32C), C9(H9A,H9B,H9C), C39(H39A,H39B,H39C), C37(H37A,H37B,H37C),
  C10(H10A,H10B,H10C), C33(H33A,H33B,H33C), C5(H5A,H5B,H5C), C31(H31A,H31B,H31C)
;
_shelx_res_checksum              69735
_olex2_submission_special_instructions 'No special instructions were received'