The role of π–π stacking interactions in stabilising trigonal planar copper(I) in Cu(BF4)–2,9-dimethyl-1,10-phenanthroline–nitrile systems†
Blake, Alexander J.; Hubberstey, Peter; Li, Wan-Sheung; Quinlan, Daniel J.; Russell, Claire E.; Sampson, Claire L.; Journal of the Chemical Society, Dalton Transactions  (1999) 4261–; doi:10.1039/a906781g

data_7027781
_publ_section_title
;
 The role of \p--\p stacking interactions in stabilising trigonal planar
 copper(I) in Cu(BF4)--2,9-dimethyl-1,10-phenanthroline--nitrile
 systems&#x2020;
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4261
_journal_paper_doi               10.1039/a906781g
_journal_year                    1999
_chemical_compound_source
;
Treatment of [Cu(NCMe)4][BF4] with dmp in dichloromethane.
;
_chemical_formula_analytical     'C16 H15 B1 Cu1 F4 N3'
_chemical_formula_moiety         'C16 H15 B1 Cu1 F4 N3'
_chemical_formula_structural     '[Cu(C14H12N2)(C2H3N)][BF4]'
_chemical_formula_sum            'C16 H15 B Cu F4 N3'
_chemical_formula_weight         399.66
_chemical_name_systematic
;
(2,9-dimethyl-1,10-phenanthroline)(2-cyanoguanidine)copper(I)
tetrafluoroborate ether adduct (2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 108.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.848(16)
_cell_length_b                   19.296(3)
_cell_length_c                   7.506(11)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      12.6
_cell_volume                     1629(3)
_computing_cell_refinement       'STADI4 (Stoe & Cie 1995a)'
_computing_data_collection       'STADI4 (Stoe & Cie 1995a)'
_computing_data_reduction
;
X-RED (Stoe & Cie, 1995b)
CRYSTALS (Watkin et al, 1996)
;
_computing_molecular_graphics    'CAMERON (Watkin, Prout and Pearce, 1996)'
_computing_publication_material  'CRYSTALS Issue 10 (Watkin et al, 1996)'
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin et al, 1996)
;
_computing_structure_solution    'SIR92 (Altomare, et al, 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device       'STOE STADI4 4-circle diffractometer D092'
_diffrn_measurement_method       'omega - theta'
_diffrn_radiation_detector       'NaI (Tl) scintillation counter'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3648
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.39
_exptl_absorpt_correction_T_max  0.6217
_exptl_absorpt_correction_T_min  0.3841
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1804
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_obs          0.0344
_refine_ls_shift/esd_max         0.000820
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
 Three parameter Chebychev
 W = [weight] * [1-(deltaF/6*sigmaF)**2]**2
 using parameters  18.5  22.1  4.25
;
_refine_ls_wR_factor_all         0.0390
_refine_ls_wR_factor_obs         0.0373
_reflns_number_observed          2726
_reflns_number_total             2849
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906781gsup1.cif
_cod_data_source_block           CUMEPH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C16 H15 B1 Cu1 F4 N3'
_cod_database_code               7027781