[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_7048431
_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
_atom_sites_solution_primary     direct
_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                94.070(2)
_cell_angle_beta                 103.437(2)
_cell_angle_gamma                92.262(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9338(8)
_cell_length_b                   13.5539(11)
_cell_length_c                   19.4159(17)
_cell_measurement_reflns_used    5096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.499
_cell_measurement_theta_min      1.082
_cell_volume                     2532.0(4)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13978
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.509
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9270
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0830P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.2016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5095
_reflns_number_total             9270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03778g2.cif
_cod_data_source_block           2-100k
_cod_depositor_comments
'Adding full bibliography for 7048429--7048431.cif.'
_cod_database_code               7048431
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.941
_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. Restrained distances
 P1-F2AA \\sim P1-F12 \\sim P1-F0AA \\sim P1-F1AA \\sim P1-F3AA \\sim P1-F4AA
\\sim P1-F6 \\sim P1-F4 \\sim P1-
 F2 \\sim P1-F1 \\sim P1-F5 \\sim P1-F3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C0AA) = Uanis(C38)
Uanis(C1AA) = Uanis(C39)
Uanis(C37) = Uanis(C2AA)
Uanis(F3AA) = Uanis(F2)
Uanis(F4AA) = Uanis(F5)
4. Others
 Sof(F2AA)=Sof(F0AA)=Sof(F1AA)=Sof(F12)=Sof(F4AA)=Sof(F3AA)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Fixed Sof: C38(0.89) H38A(0.89) H38B(0.89) H38C(0.89) C37(0.89) H37A(0.89)
 H37B(0.89) H37C(0.89) C39(0.89) H39A(0.89) H39B(0.89) H39C(0.89) C2AA(0.11)
 H2AA(0.11) H2AB(0.11) H2AC(0.11) C0AA(0.11) H0AA(0.11) H0AB(0.11) H0AC(0.11)
 C1AA(0.11) H1AA(0.11) H1AB(0.11) H1AC(0.11)
5.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C21(H21A,H21B)
5.b Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C10(H10A,H10B,H10C), C12(H12A,
 H12B,H12C), C11(H11A,H11B,H11C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,
 H6C), C2AA(H2AA,H2AB,H2AC), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC)
5.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C46(H46), C45(H45),
 C44(H44), C43(H43), C40(H40), C34(H34), C27(H27), C26(H26), C25(H25), C24(H24),
  C23(H23), C19(H19), C18(H18), C17(H17), C16(H16), C13(H13), C7(H7)
;
_shelx_res_checksum              63526
_olex2_submission_special_instructions 'No special instructions were received'