Ethylene binding in mono- and binuclear CuI complexes with tetradentate pyridinophane ligands
Karimata, Ayumu; Gridneva, Tatiana; Patil, Pradnya H.; Fayzullin, Robert R.; Khaskin, Eugene; Lapointe, Sébastien; Garcia-Roca, Alèria; Khusnutdinova, Julia R.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02180C

data_7710936
_publ_section_title
;
 Ethylene binding in mono- and binuclear CuI complexes with tetradentate
 pyridinophane ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02180C
_journal_year                    2022
_chemical_formula_moiety         'C18 H24 Cu N4 1+, F6 P 1-'
_chemical_formula_sum            'C18 H24 Cu F6 N4 P'
_chemical_formula_weight         504.92
_space_group_crystal_system      tetragonal
_space_group_IT_number           108
_space_group_name_Hall           'I 4 -2c'
_space_group_name_H-M_alt        'I 4 c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-04 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.00109(8)
_cell_length_b                   11.00109(8)
_cell_length_c                   17.2226(2)
_cell_measurement_reflns_used    4095
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      79.5180
_cell_measurement_theta_min      5.6830
_cell_volume                     2084.35(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3871
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.693
_diffrn_reflns_theta_min         5.688
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.814
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_recrystallization_method
'layering an acetone solution with diethyl ether'
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1086
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0563P)^2^+0.1004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                1063
_reflns_number_total             1086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02180c3.cif
_cod_data_source_block           jk715a
_cod_original_cell_volume        2084.34(4)
_cod_database_code               7710936
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              72212