Ligand-driven redox transformations and catalytic activities of mononuclear copper complexes: structural and spectroscopic insights.
Rakshit, Soumen; Mitra, Jyotirmoy; Saha, Rajat; Maji, Ram Chandra; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13215–13227; doi:10.1039/d5dt01511a

data_7719196
_publ_section_title
;
 Ligand-driven redox transformations and catalytic activities of
 mononuclear copper complexes: structural and spectroscopic insights.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13215
_journal_page_last               13227
_journal_paper_doi               10.1039/d5dt01511a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C6 H18 Cl Cu N4, F6 P'
_chemical_formula_sum            'C6 H18 Cl Cu F6 N4 P'
_chemical_formula_weight         390.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-05-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7221)
;
_audit_update_record
;
2025-06-24 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9677(4)
_cell_length_b                   7.6253(2)
_cell_length_c                   21.2441(5)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.67
_cell_measurement_theta_min      2.40
_cell_volume                     2748.45(12)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      139.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27218
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.250
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.7583.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+7.1753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4256
_reflns_number_total             4812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01511a2.cif
_cod_data_source_block           mo_ss241024_0m_a
_cod_depositor_comments
'Adding full bibliography for 7719193--7719197.cif.'
_cod_database_code               7719196
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.591
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4A) = Uanis(N2) = Uanis(N3) = Uanis(N8B) = Uanis(N5A) = Uanis(N7B)
3. Others
 Fixed Sof: N8B(0.3) H8BA(0.3) H8BB(0.3) N7B(0.3) H7BA(0.3) H7BB(0.3)
 N5A(0.25) H5AA(0.25) H5AB(0.25) N4A(0.7) H4AA(0.7) H4AB(0.7) N4B(0.3)
 H4BA(0.3) H4BB(0.3) C6B(0.4) H6BA(0.4) H6BB(0.4) N8A(0.7) H8AA(0.7) H8AB(0.7)
 N7A(0.7) H7AA(0.7) H7AB(0.7) N5B(0.75) H5BA(0.75) H5BB(0.75) C6A(0.6)
 H6AA(0.6) H6AB(0.6)
4.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N8B(H8BA,H8BB), N2(H2A,H2B), N7B(H7BA,H7BB), N5A(H5AA,H5AB),
 C11(H11A,H11B), C1(H1A,H1B), C4(H4A,H4B), C2(H2C,H2D), C3(H3C,H3D), N4A(H4AA,
 H4AB), N4B(H4BA,H4BB), C6B(H6BA,H6BB), N8A(H8AA,H8AB), N7A(H7AA,H7AB),
 N5B(H5BA,H5BB), C6A(H6AA,H6AB)
;
_shelx_res_checksum              12906
_shelx_hkl_checksum              26103
_olex2_submission_special_instructions 'No special instructions were received'