On the syntheses, NMR spectroscopic and structural characterisations of [CuL(C2H4)]·PF6 and [Cu2L2(μ-C4H6)]·2PF6: L = (±)-N,N′-bis(2,4,6-trimethylbenzylidene)-1,2-diaminocyclohexane
Bainbridge, Michael J.; Smith, John R. Lindsay; Walton, Paul H.; Dalton Transactions  (2009) 3143–3152; doi:10.1039/b813329h

data_7001111
_publ_section_title
;
 On the syntheses, NMR spectroscopic and structural characterisations
 of [CuL(C2H4)]&#x00B7;PF6 and [Cu2L2(\m-C4H6)]&#x00B7;2PF6: L =
 (+-)-N,N&#x2032;-bis(2,4,6-trimethylbenzylidene)-1,2-diaminocyclohexane
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3143
_journal_page_last               3152
_journal_paper_doi               10.1039/b813329h
_journal_year                    2009
_chemical_formula_moiety         'C56 H74 Cu2 N4, 2(F6 P)'
_chemical_formula_sum            'C56 H74 Cu2 F12 N4 P2'
_chemical_formula_weight         1220.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.61(6)
_cell_angle_beta                 93.35(7)
_cell_angle_gamma                98.11(10)
_cell_formula_units_Z            1
_cell_length_a                   9.234(10)
_cell_length_b                   11.342(13)
_cell_length_c                   13.985(7)
_cell_measurement_temperature    150(2)
_cell_volume                     1437(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL 97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Rigaku-AFC6S
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5347
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1421P)^2^+5.6140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2678
_reflns_number_gt                3258
_reflns_number_total             5067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813329h.txt
_cod_data_source_block           shelxl1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001111