Variable coordination of tris(2-pyridyl)phosphine and its oxide toward M(hfac)2: a metal-specifiable switching between the formation of mono- and bis-scorpionate complexes
Artem'ev, Alexander; Kashevskii, Alexey; Bogomyakov, Artem Stepanovich; Safronov, Alexander; Sutyrina, Anastasiya Sutyrina; Telezhkin, Anton; Sterkhova, Irina; Dalton Trans.  (2017) –; doi:10.1039/C7DT00339K

data_7042630
_publ_section_title
;
 Variable coordination of tris(2-pyridyl)phosphine and its oxide toward
 M(hfac)2: a metal-specifiable switching between the formation of mono-
 and bis-scorpionate complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00339K
_journal_year                    2017
_chemical_formula_moiety         'C25 H14 Cu F12 N3 O4 P'
_chemical_formula_sum            'C25 H14 Cu F12 N3 O4 P'
_chemical_formula_weight         742.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1k17d7
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.306(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5272(11)
_cell_length_b                   15.4345(14)
_cell_length_c                   14.5163(12)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_volume                     2802.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            202919
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_min         1.928
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.8100
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0391P)^2^+2.5641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7037
_reflns_number_total             8228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00339k2.cif
_cod_data_source_block           mo_Artemev_Cu1_0m
_cod_database_code               7042630
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.810
_shelxl_version_number           2014/6
_shelx_res_checksum              30176