Bis(pyridine-κ<i>N</i>)bis(triphenylphosphine-κ<i>P</i>)copper(I) tetrafluoridoborate
Healy, Peter C.; Acta Crystallographica Section E 64 (2008) m607–; doi:10.1107/S1600536808008386

data_2218201
_publ_section_title
;
 Bis(pyridine-\k<i>N</i>)bis(triphenylphosphine-\k<i>P</i>)copper(I)
 tetrafluoridoborate
;
_journal_coeditor_code           NG2437
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m607
_journal_paper_doi               10.1107/S1600536808008386
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C5 H5 N)2 (C18 H15 P)2] B F4'
_chemical_formula_moiety         'C46 H40 Cu N2 P2, B F4'
_chemical_formula_sum            'C46 H40 B Cu F4 N2 P2'
_chemical_formula_weight         833.10
_chemical_name_systematic
;
Bis(pyridine-\kN)bis(triphenylphosphine-\kP)copper(I) tetrafluoridoborate
;
_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
_cell_angle_alpha                84.97(3)
_cell_angle_beta                 109.59(3)
_cell_angle_gamma                101.93(3)
_cell_formula_units_Z            2
_cell_length_a                   10.890(5)
_cell_length_b                   13.488(6)
_cell_length_c                   15.547(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.5
_cell_volume                     2104.5(16)
_computing_cell_refinement
;
MSC/AFC7 Diffractometer Control for Windows (Molecular Structure Corporation,
1999)
;
_computing_data_collection
;
MSC/AFC7 Diffractometer Control for Windows
(Molecular Structure Corporation, 1999)
;
_computing_data_reduction
'teXsan for Windows (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
teXsan for Windows (Molecular Structure Corporation, 2001) and PLATON
(Spek,
2003)
;
_computing_structure_refinement
;
teXsan for Windows (Molecular Structure Corporation, 2001) and SHELXL97
(Sheldrick, 2008)
;
_computing_structure_solution
'teXsan for Windows (Molecular Structure Corporation, 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8222
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0.55
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+0.8077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                4745
_reflns_number_total             7393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2437.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2218201
_cod_database_fobs_code          2218201