#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/69/2006919.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006919
loop_
_publ_author_name
'Jones, Peter G.'
'Crespo, Olga'
_publ_section_title
;
 Tetrakis(acetonitrile-N)copper(I) Tetrafluoroborate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              18
_journal_page_last               20
_journal_paper_doi               10.1107/S0108270197013322
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C2 H3 N)4] , B F4'
_chemical_formula_moiety         'C8 H12 Cu N4 1+ , B F4 1-'
_chemical_formula_sum            'C8 H12 B Cu F4 N4'
_chemical_formula_weight         314.57
_chemical_name_systematic
;
 Tetrakis(acetonitrilo)copper(I) Tetrafluoroborate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   23.882(4)
_cell_length_b                   8.3285(12)
_cell_length_c                   20.338(3)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     4045.3(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS (Fait, 1991)'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω-scans
_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  0.0072
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7131
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   '\y scans; XEMP (Siemens, 1994a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.439
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.597(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.931
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7110
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      0.917
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_obs          .0437
_refine_ls_shift/esd_max         -0.117
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0907
_refine_ls_wR_factor_obs         .0834
_reflns_number_observed          4835
_reflns_number_total             7110
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1379.cif
_cod_data_source_block           domingo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0373P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4045.2(11)
_cod_database_code               2006919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 .45604(3) .22210(10) .44224(4) .0316(2) Uani d . 1 . Cu
N1 .4544(2) .4588(7) .4445(4) .0382(14) Uani d U 1 . N
N2 .4200(2) .1327(6) .3614(3) .0310(13) Uani d U 1 . N
N3 .5351(2) .1341(6) .4447(3) .0344(12) Uani d U 1 . N
N4 .4116(2) .1330(7) .5180(3) .0291(13) Uani d U 1 . N
C1 .4541(2) .5951(8) .4452(4) .0319(16) Uani d U 1 . C
C2 .4557(3) .7690(7) .4473(6) .0383(19) Uani d U 1 . C
H2A .4830 .8039 .4803 .057 Uiso calc R 1 . H
H2B .4185 .8101 .4588 .057 Uiso calc R 1 . H
H2C .4667 .8104 .4040 .057 Uiso calc R 1 . H
C3 .3959(3) .0678(8) .3221(3) .0299(15) Uani d U 1 . C
C4 .3632(3) -.0258(10) .2727(5) .054(3) Uani d U 1 . C
H4A .3870 -.0491 .2346 .082 Uiso calc R 1 . H
H4B .3307 .0370 .2585 .082 Uiso calc R 1 . H
H4C .3506 -.1268 .2924 .082 Uiso calc R 1 . H
C5 .5773(2) .0794(6) .4423(3) .0269(13) Uani d U 1 . C
C6 .6333(2) .0024(8) .4388(5) .0377(19) Uani d U 1 . C
H6A .6312 -.1064 .4570 .056 Uiso calc R 1 . H
H6B .6602 .0658 .4643 .056 Uiso calc R 1 . H
H6C .6455 -.0029 .3928 .056 Uiso calc R 1 . H
C7 .3889(3) .0740(8) .5601(3) .0285(15) Uani d U 1 . C
C8 .3609(2) -.0031(8) .6147(5) .0397(18) Uani d U 1 . C
H8A .3884 -.0608 .6415 .060 Uiso calc R 1 . H
H8B .3330 -.0791 .5979 .060 Uiso calc R 1 . H
H8C .3422 .0783 .6417 .060 Uiso calc R 1 . H
Cu2 .53893(3) .70430(11) .28605(3) .0322(2) Uani d . 1 . Cu
N5 .7486(2) .2313(6) .6878(3) .0299(14) Uani d U 1 . N
N6 .7107(2) .5416(6) .6065(4) .0320(12) Uani d U 1 . N
N7 .63110(16) .2329(5) .6079(3) .0275(10) Uani d U 1 . N
N8 .7500(2) .2280(7) .5269(3) .0315(14) Uani d U 1 . N
C11 .7695(3) .2104(9) .7361(3) .0329(15) Uani d U 1 . C
C12 .7979(3) .1825(11) .8006(3) .047(2) Uani d U 1 . C
H12A .8156 .0764 .8004 .070 Uiso calc R 1 . H
H12B .7702 .1876 .8361 .070 Uiso calc R 1 . H
H12C .8265 .2652 .8075 .070 Uiso calc R 1 . H
C13 .7106(2) .6765(6) .6074(5) .0234(12) Uani d U 1 . C
C14 .7106(3) .8520(6) .6081(5) .0335(14) Uani d U 1 . C
H14A .7357 .8904 .6429 .050 Uiso calc R 1 . H
H14B .6726 .8912 .6164 .050 Uiso calc R 1 . H
H14C .7237 .8922 .5655 .050 Uiso calc R 1 . H
C15 .5847(2) .2128(6) .6111(4) .0271(12) Uani d U 1 . C
C16 .5240(2) .1876(8) .6159(4) .0449(19) Uani d U 1 . C
H16A .5114 .1197 .5794 .067 Uiso calc R 1 . H
H16B .5047 .2915 .6138 .067 Uiso calc R 1 . H
H16C .5152 .1349 .6578 .067 Uiso calc R 1 . H
C17 .7719(3) .2057(8) .4792(3) .0267(14) Uani d U 1 . C
C18 .7996(3) .1751(9) .4171(3) .0395(18) Uani d U 1 . C
H18A .7772 .0996 .3912 .059 Uiso calc R 1 . H
H18B .8367 .1290 .4253 .059 Uiso calc R 1 . H
H18C .8037 .2761 .3928 .059 Uiso calc R 1 . H
Cu3 .71048(3) .30016(9) .60703(5) .03006(18) Uani d . 1 . Cu
N9 .4613(2) .6226(6) .2770(2) .0336(13) Uani d U 1 . N
N10 .5811(2) .6184(6) .2069(3) .0331(13) Uani d U 1 . N
N11 .5752(2) .6161(6) .3669(2) .0296(12) Uani d U 1 . N
N12 .5403(2) .9408(7) .2817(3) .0361(15) Uani d U 1 . N
C21 .4187(3) .5645(7) .2683(3) .0285(14) Uani d U 1 . C
C22 .3640(3) .4933(10) .2554(4) .053(3) Uani d U 1 . C
H22A .3363 .5393 .2856 .080 Uiso calc R 1 . H
H22B .3660 .3769 .2620 .080 Uiso calc R 1 . H
H22C .3529 .5161 .2099 .080 Uiso calc R 1 . H
C23 .5997(3) .5584(7) .1624(3) .0254(14) Uani d U 1 . C
C24 .6232(3) .4928(8) .1044(5) .0448(18) Uani d U 1 . C
H24A .6226 .5737 .0694 .067 Uiso calc R 1 . H
H24B .6013 .3991 .0907 .067 Uiso calc R 1 . H
H24C .6619 .4601 .1129 .067 Uiso calc R 1 . H
C25 .6001(3) .5663(8) .4088(3) .0318(16) Uani d U 1 . C
C26 .6338(3) .5030(9) .4622(4) .042(2) Uani d U 1 . C
H26A .6707 .5543 .4616 .063 Uiso calc R 1 . H
H26B .6382 .3868 .4567 .063 Uiso calc R 1 . H
H26C .6153 .5251 .5042 .063 Uiso calc R 1 . H
C27 .5416(3) 1.0746(9) .2782(4) .0330(18) Uani d U 1 . C
C28 .5404(3) 1.2504(7) .2734(5) .038(2) Uani d U 1 . C
H28A .5340 1.2820 .2276 .057 Uiso calc R 1 . H
H28B .5763 1.2941 .2884 .057 Uiso calc R 1 . H
H28C .5102 1.2926 .3010 .057 Uiso calc R 1 . H
B1 .2048(4) .2722(11) .2715(5) .035(3) Uani d U 1 . B
F1 .1965(3) .4392(6) .2733(3) .116(3) Uani d U 1 . F
F2 .1757(2) .2142(7) .2188(3) .0816(18) Uani d U 1 . F
F3 .2575(2) .2335(6) .2677(3) .0797(18) Uani d U 1 . F
F4 .1802(2) .2173(6) .3309(2) .0572(13) Uani d U 1 . F
B2 .5433(3) .7442(16) .6077(8) .046(2) Uani d U 1 . B
F5 .5448(2) .5778(6) .6078(4) .114(2) Uani d U 1 . F
F6 .5696(2) .7918(7) .6656(3) .0767(16) Uani d U 1 . F
F7 .48760(13) .7885(5) .6090(3) .0668(11) Uani d U 1 . F
F8 .5688(2) .8035(7) .5553(3) .0760(15) Uani d U 1 . F
B3 .7965(4) .7231(11) .4429(7) .044(3) Uani d U 1 . B
F9 .8221(2) .7798(6) .3896(3) .0568(14) Uani d U 1 . F
F10 .74236(15) .7946(5) .4474(3) .0583(11) Uani d U 1 . F
F11 .8251(2) .7732(7) .4991(3) .0694(18) Uani d U 1 . F
F12 .7905(2) .5657(5) .4415(4) .0880(18) Uani d U 1 . F
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N2 112.5(3) y
N1 Cu1 N3 112.3(2) y
N1 Cu1 N4 109.9(3) y
N2 Cu1 N3 106.7(2) y
N2 Cu1 N4 105.4(2) y
N3 Cu1 N4 109.8(2) y
C1 N1 Cu1 179.0(7) ?
C3 N2 Cu1 169.9(5) ?
C5 N3 Cu1 175.0(6) ?
C7 N4 Cu1 175.3(5) ?
N1 C1 C2 177.9(8) ?
N2 C3 C4 176.8(8) ?
N3 C5 C6 178.7(7) ?
N4 C7 C8 178.8(7) ?
N9 Cu2 N12 110.7(2) y
N11 Cu2 N12 113.4(2) y
N9 Cu2 N11 110.8(2) y
N10 Cu2 N12 108.0(2) y
N9 Cu2 N10 105.6(2) y
N10 Cu2 N11 107.96(19) y
C11 N5 Cu3 171.7(6) ?
C13 N6 Cu3 178.7(9) ?
C15 N7 Cu3 171.6(5) ?
C17 N8 Cu3 171.7(6) ?
N5 C11 C12 179.6(6) ?
N6 C13 C14 179.5(10) ?
N7 C15 C16 179.4(7) ?
N8 C17 C18 179.0(8) ?
N5 Cu3 N8 112.31(17) y
N5 Cu3 N7 110.8(3) y
N7 Cu3 N8 112.2(3) y
N5 Cu3 N6 107.2(3) y
N6 Cu3 N8 107.4(3) y
N6 Cu3 N7 106.63(19) y
C21 N9 Cu2 173.6(5) ?
C23 N10 Cu2 172.2(5) ?
C25 N11 Cu2 173.3(5) ?
C27 N12 Cu2 178.7(7) ?
N9 C21 C22 178.2(7) ?
N10 C23 C24 176.3(7) ?
N11 C25 C26 178.4(7) ?
N12 C27 C28 177.3(8) ?
F3 B1 F2 111.0(8) ?
F3 B1 F1 112.4(7) ?
F2 B1 F1 107.4(9) ?
F3 B1 F4 111.8(8) ?
F2 B1 F4 110.1(7) ?
F1 B1 F4 103.8(8) ?
F8 B2 F7 111.1(10) ?
F8 B2 F5 111.2(11) ?
F7 B2 F5 107.1(8) ?
F8 B2 F6 111.5(8) ?
F7 B2 F6 110.0(11) ?
F5 B2 F6 105.7(10) ?
F12 B3 F9 112.7(10) ?
F12 B3 F11 111.6(10) ?
F9 B3 F11 109.6(8) ?
F12 B3 F10 108.5(8) ?
F9 B3 F10 108.7(9) ?
F11 B3 F10 105.4(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 1.973(6) y
Cu1 N2 . 2.000(6) y
Cu1 N3 . 2.026(5) y
Cu1 N4 . 2.013(5) y
N1 C1 . 1.135(7) ?
N2 C3 . 1.123(7) ?
N3 C5 . 1.107(6) ?
N4 C7 . 1.126(7) ?
C1 C2 . 1.449(8) ?
C3 C4 . 1.492(10) ?
C5 C6 . 1.486(8) ?
C7 C8 . 1.448(10) ?
Cu2 N9 . 1.983(5) y
Cu2 N10 . 2.028(6) y
Cu2 N11 . 1.999(5) y
Cu2 N12 . 1.972(6) y
N5 C11 . 1.116(8) ?
Cu3 N5 . 1.964(6) y
N6 C13 . 1.124(6) ?
Cu3 N6 . 2.011(5) y
N7 C15 . 1.123(6) ?
Cu3 N7 . 1.977(4) y
N8 C17 . 1.119(8) ?
Cu3 N8 . 1.976(6) y
C11 C12 . 1.493(9) ?
C13 C14 . 1.462(7) ?
C15 C16 . 1.469(7) ?
C17 C18 . 1.448(9) ?
N9 C21 . 1.140(7) ?
N10 C23 . 1.126(7) ?
N11 C25 . 1.119(7) ?
N12 C27 . 1.117(8) ?
C21 C22 . 1.460(10) ?
C23 C24 . 1.416(10) ?
C25 C26 . 1.451(10) ?
C27 C28 . 1.468(8) ?
B1 F3 . 1.303(11) ?
B1 F2 . 1.365(12) ?
B1 F1 . 1.405(10) ?
B1 F4 . 1.419(11) ?
B2 F8 . 1.324(14) ?
B2 F7 . 1.380(8) ?
B2 F5 . 1.39(13) ?
B2 F6 . 1.39(17) ?
B3 F12 . 1.32(9) ?
B3 F9 . 1.33(15) ?
B3 F11 . 1.40(14) ?
B3 F10 . 1.43(9) ?
