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_7027743
_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     'C98 H88 Cl4 Cu4 F24 N12 P8'
_chemical_formula_moiety         'Cu2(C18H15P)2(C4H4N2)3(PF6)2 CH2Cl2'
_chemical_formula_structural     '[{Cu(C6H5)3P}2(mu-C4H4N2)3][PF6]2 CH2Cl2'
_chemical_formula_sum            'C49 H44 Cl2 Cu2 F12 N6 P4'
_chemical_formula_weight         1266.81
_chemical_name_systematic
;
 Bis(triphenylphosphine)tris(mu-pyridazine)dicopper(I) 
hexafluorophosphate
 dichloromethane adduct (1/1)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.281(9)
_cell_length_b                   8.567(3)
_cell_length_c                   21.389(7)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      10.5
_cell_volume                     5365(3)
_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       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4829
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         2929
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.024784
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Three parameter Chebychev
 W = [weight] * [1-(deltaF/6*sigmaF)**2]**2
 using parameters  4.67  2.83  -0.33
;
_refine_ls_wR_factor_obs         0.090
_reflns_number_observed          2929
_reflns_number_total             5329
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            906192dsup1.cif
_cod_data_source_block           cupz3tp3
_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_cell_volume        5365(1)
_cod_original_sg_symbol_H-M      Pnam
_cod_database_code               7027743