The role of hydrogen-bonding interactions in stabilising trigonal planar copper(I) in Cu(BF4)‒pyridazine‒nitrile systems †
Batsanov, Andrei S.; Begley, Michael J.; George, Michael W.; Hubberstey, Peter; Munakata, Meguma; Russell, Claire E.; Walton, Paul H.; Journal of the Chemical Society, Dalton Transactions  (1999) 4251–; doi:10.1039/a906192d

data_7027740
_publ_section_title
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 The role of hydrogen-bonding interactions in stabilising trigonal planar
 copper(I) in Cu(BF4)--pyridazine--nitrile systems&#x200A;&#x2020;
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_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4251
_journal_paper_doi               10.1039/a906192d
_journal_year                    1999
_chemical_formula_analytical     'C19 H24 B2 Cu2 F8 N8'
_chemical_formula_moiety         'C9.50 H12 B1 Cu1 F4 N4'
_chemical_formula_structural     '[{Cu(C2H3N)}2(mu-C5H6N2)3][BF4]2'
_chemical_formula_sum            'C9.5 H12 B Cu F4 N4'
_chemical_formula_weight         332.58
_chemical_name_systematic
;
bis(acetonitrile)tris(mu-2-methylpyridazine)dicopper(I)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 114.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.289(4)
_cell_length_b                   8.514(2)
_cell_length_c                   14.211(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      11.0
_cell_volume                     2788.5(12)
_computing_molecular_graphics    'CAMERON (Watkin et al, 1996)'
_computing_publication_material  'CRYSTALS Issue 10 (Watkin et al, 1996)'
_computing_structure_refinement
;
Crystals Users Guide (D.J.Watkin et al 1985)
;
_computing_structure_solution
;
Crystals Users Guide (D.J.Watkin et al, 1985)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device
;
Hilger and Watts Y290 4-circle-diffractometer
;
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2170
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.79
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0860
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1298
_refine_ls_number_restraints     5
_refine_ls_R_factor_obs          0.0828
_refine_ls_shift/esd_max         0.05604
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Three parameter Chebychev
 W = [weight] * [1-(deltaF/6*sigmaF)**2]**2
 using parameters  3.55       0.788        2.00
;
_refine_ls_wR_factor_obs         0.0933
_reflns_number_observed          1298
_reflns_number_total             2170
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906192dsup1.cif
_cod_data_source_block           cr3
_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_cell_volume        2789(1)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C9.50 H12 B1 Cu1 F4 N4'
_cod_database_code               7027740