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_7027779
_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 and cnge in dichloromethane;
crystallisation by ether diffusion techniques.
;
_chemical_formula_analytical     'C36 H42 B2 Cu2 F8 N12 O1'
_chemical_formula_moiety         'C18 H21 B1 Cu1 F4 N6 O0.5'
_chemical_formula_structural     '[Cu(C14H12N2)(C2H4N4)][BF4].0.5C4H10O'
_chemical_formula_sum            'C18 H21 B Cu F4 N6 O0.5'
_chemical_formula_weight         479.75
_chemical_name_systematic
;
(2,9-dimethyl-1,10-phenanthroline)(2-cyanoguanidine)copper(I)
tetrafluoroborate ether adduct (2/1)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.547(5)
_cell_length_b                   19.404(12)
_cell_length_c                   13.657(4)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      10.2
_cell_volume                     4385(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      210(2)
_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  0.03
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            5480
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.05
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.2031
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_obs          0.0741
_refine_ls_shift/esd_max         0.042163
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
 Three parameter Chebychev
 W = [weight] * [1-(deltaF/6*sigmaF)**2]**2
 using parameters  33.1  41.8  9.24
;
_refine_ls_wR_factor_all         0.1411
_refine_ls_wR_factor_obs         0.0922
_reflns_number_observed          3204
_reflns_number_total             3875
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906781gsup1.cif
_cod_data_source_block           cucgpm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic ' changed to
'orthorhombic' 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 b c n '
_cod_original_formula_sum        'C18 H21 B1 Cu1 F4 N6 O0.5'
_cod_database_code               7027779