Versatile coordination chemistry of a bis(methyliminophosphoranyl)pyridine ligand on copper centres.
Cheisson, Thibault; Auffrant, Audrey; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13399–13409; doi:10.1039/c4dt01794c

data_7032287
_publ_section_title
;
 Versatile coordination chemistry of a
 bis(methyliminophosphoranyl)pyridine ligand on copper centres.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13399
_journal_page_last               13409
_journal_paper_doi               10.1039/c4dt01794c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C86 H74 Cu2 N6 P4, 2(F6 P)'
_chemical_formula_sum            'C86 H74 Cu2 F12 N6 P6'
_chemical_formula_weight         1732.41
_chemical_name_systematic
;
 ?
;
_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_method           SHELXL-2013
_cell_angle_alpha                97.350(1)
_cell_angle_beta                 95.160(1)
_cell_angle_gamma                116.043(1)
_cell_formula_units_Z            2
_cell_length_a                   12.216(1)
_cell_length_b                   13.441(1)
_cell_length_c                   27.368(1)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.43
_cell_volume                     3950.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            62056
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.948
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       Block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.056
_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     1101
_refine_ls_number_reflns         18067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0408P)^2^+2.0942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14730
_reflns_number_total             18067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7031667
_cod_data_source_file            c4dt01794c2.cif
_cod_data_source_block           tc269
_cod_database_code               7032287
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.904
_shelxl_version_number           2013-4
_shelx_res_checksum              98404
_shelx_fab_checksum              21590