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_7027742
_publ_section_title
;
 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     'C44 H38 B1 Cu1 F4 N4 P2'
_chemical_formula_moiety         'C44 H38 B1 Cu1 F4 N4 P2'
_chemical_formula_structural     '[Cu(C4H4N2)2{(C6H5)3P}2][BF4]'
_chemical_formula_sum            'C44 H38 B Cu F4 N4 P2'
_chemical_formula_weight         835.12
_chemical_name_systematic
;
Bis(triphenylphosphine)bis(pyridazine)copper(I) tetrafluoroborate
;
_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           CRYSTALS
_cell_angle_alpha                86.86(3)
_cell_angle_beta                 100.39(2)
_cell_angle_gamma                100.91(2)
_cell_formula_units_Z            4
_cell_length_a                   10.814(4)
_cell_length_b                   15.523(4)
_cell_length_c                   26.746(7)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      9.5
_cell_volume                     4335(2)
_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
;
 MULTAN80 (P.Main et al, 1980)
;
_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       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14527
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0188
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         7498
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Three parameter Chebychev
 W = [weight] * [1-(deltaF/6*sigmaF)**2]**2
 using parameters  3.25 -3.45 2.47
;
_refine_ls_wR_factor_obs         0.088
_reflns_number_observed          7498
_reflns_number_total             14527
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            906192dsup1.cif
_cod_data_source_block           cupz2tp2
_cod_original_cell_volume        4335(1)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44 H38 B1 Cu1 F4 N4 P2'
_cod_database_code               7027742