#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:42:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179258 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4317845
loop_
_publ_author_name
'Hong-Chang Liang'
'Eunsuk Kim'
'Christopher D. Incarvito'
'Arnold L. Rheingold'
'Kenneth D. Karlin'
_publ_contact_author
;
       Dr. Kenneth D Karlin
       Department of Chemistry
       Johns Hopkins University
       Baltimore, MD 21218
       USA
;
_publ_contact_author_email       karlin@jhu.edu
_publ_contact_author_fax         '+410 516 8420'
_publ_contact_author_phone       '+410 516 8027'
_publ_section_title
;
 A Bis-Acetonitrile Two-Coordinate Copper(I) Complex: Synthesis and
 Characterization of Highly Soluble B(C6F5)4- Salts of [Cu(MeCN)2]+ and
 [Cu(MeCN)4]+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2209
_journal_page_last               2212
_journal_paper_doi               10.1021/ic010816g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C28 H6 B Cu F20 N2'
_chemical_formula_weight         824.70
_chemical_name_systematic
;

   ?

;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.2620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7183(16)
_cell_length_b                   8.2444(7)
_cell_length_c                   19.8057(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2835.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6814
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            colorlss
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.442
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                2544
_reflns_number_total             3156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010816g.cif
_cod_data_source_block           kdk43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317845
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'
'-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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.0000 0.03337(13) Uani 1 2 d S . .
B1 B 1.0000 0.0531(4) 0.2500 0.0221(6) Uani 1 2 d S . .
N1 N 0.58535(11) 0.6287(2) 0.05434(10) 0.0337(4) Uani 1 1 d . . .
F1 F 0.92667(7) 0.28307(15) 0.30466(6) 0.0318(3) Uani 1 1 d . . .
F2 F 0.81927(8) 0.50216(15) 0.22431(8) 0.0394(3) Uani 1 1 d . . .
F3 F 0.76236(8) 0.52449(16) 0.06910(8) 0.0425(3) Uani 1 1 d . . .
F4 F 0.81825(7) 0.32541(16) -0.00188(6) 0.0349(3) Uani 1 1 d . . .
F5 F 0.92344(7) 0.10756(15) 0.07478(6) 0.0335(3) Uani 1 1 d . . .
F6 F 0.84426(7) -0.00389(14) 0.25055(7) 0.0322(3) Uani 1 1 d . . .
F7 F 0.81899(7) -0.22829(17) 0.33089(8) 0.0413(3) Uani 1 1 d . . .
F8 F 0.93346(8) -0.43043(18) 0.42601(8) 0.0441(3) Uani 1 1 d . . .
F9 F 1.07596(8) -0.40122(15) 0.43794(7) 0.0382(3) Uani 1 1 d . . .
F10 F 1.10444(7) -0.17586(16) 0.35862(7) 0.0335(3) Uani 1 1 d . . .
C1 C 0.92969(10) 0.1779(2) 0.19472(10) 0.0221(4) Uani 1 1 d . . .
C2 C 0.90052(11) 0.2870(2) 0.22772(11) 0.0246(4) Uani 1 1 d . . .
C3 C 0.84505(11) 0.4019(2) 0.18770(12) 0.0276(4) Uani 1 1 d . . .
C4 C 0.81615(11) 0.4141(3) 0.10974(12) 0.0291(4) Uani 1 1 d . . .
C5 C 0.84400(11) 0.3126(3) 0.07385(11) 0.0261(4) Uani 1 1 d . . .
C6 C 0.89928(11) 0.1983(2) 0.11646(11) 0.0238(4) Uani 1 1 d . . .
C7 C 0.97665(10) -0.0748(2) 0.30055(10) 0.0229(4) Uani 1 1 d . . .
C8 C 0.90543(11) -0.0970(2) 0.29670(10) 0.0246(4) Uani 1 1 d . . .
C9 C 0.88994(11) -0.2145(3) 0.33773(11) 0.0288(4) Uani 1 1 d . . .
C10 C 0.94695(13) -0.3180(3) 0.38532(12) 0.0300(4) Uani 1 1 d . . .
C11 C 1.01892(12) -0.3021(3) 0.39064(11) 0.0280(4) Uani 1 1 d . . .
C12 C 1.03184(11) -0.1846(3) 0.34905(11) 0.0259(4) Uani 1 1 d . . .
C13 C 0.63644(13) 0.7119(3) 0.08570(12) 0.0331(5) Uani 1 1 d . . .
C14 C 0.70218(13) 0.8188(3) 0.12630(15) 0.0437(6) Uani 1 1 d . . .
H14A H 0.6972 0.8754 0.1672 0.066 Uiso 1 1 calc R . .
H14B H 0.7040 0.8984 0.0904 0.066 Uiso 1 1 calc R . .
H14C H 0.7497 0.7546 0.1486 0.066 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 180.00(19) 5_665 . ?
C1 B1 C1 103.2(2) 2_755 . ?
C1 B1 C7 114.11(9) 2_755 2_755 ?
C1 B1 C7 112.33(9) . 2_755 ?
C1 B1 C7 112.33(9) 2_755 . ?
C1 B1 C7 114.11(9) . . ?
C7 B1 C7 101.2(2) 2_755 . ?
C13 N1 Cu1 177.5(2) . . ?
C6 C1 C2 113.12(17) . . ?
C6 C1 B1 126.89(15) . . ?
C2 C1 B1 119.72(15) . . ?
F1 C2 C3 115.97(17) . . ?
F1 C2 C1 119.41(17) . . ?
C3 C2 C1 124.61(18) . . ?
F2 C3 C4 119.90(18) . . ?
F2 C3 C2 120.71(18) . . ?
C4 C3 C2 119.39(18) . . ?
F3 C4 C5 120.09(18) . . ?
F3 C4 C3 120.98(18) . . ?
C5 C4 C3 118.93(18) . . ?
F4 C5 C4 119.99(17) . . ?
F4 C5 C6 120.48(18) . . ?
C4 C5 C6 119.52(18) . . ?
F5 C6 C1 121.61(17) . . ?
F5 C6 C5 113.98(16) . . ?
C1 C6 C5 124.40(18) . . ?
C8 C7 C12 113.20(18) . . ?
C8 C7 B1 127.95(16) . . ?
C12 C7 B1 118.64(15) . . ?
F6 C8 C7 121.24(17) . . ?
F6 C8 C9 114.72(17) . . ?
C7 C8 C9 124.03(18) . . ?
F7 C9 C10 119.49(19) . . ?
F7 C9 C8 120.43(19) . . ?
C10 C9 C8 120.08(19) . . ?
F8 C10 C9 120.96(19) . . ?
F8 C10 C11 120.82(19) . . ?
C9 C10 C11 118.21(19) . . ?
F9 C11 C12 121.01(18) . . ?
F9 C11 C10 119.06(19) . . ?
C12 C11 C10 119.92(19) . . ?
F10 C12 C11 115.99(17) . . ?
F10 C12 C7 119.43(17) . . ?
C11 C12 C7 124.55(18) . . ?
N1 C13 C14 179.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.8443(19) 5_665 ?
Cu1 N1 1.8443(19) . ?
B1 C1 1.656(3) 2_755 ?
B1 C1 1.656(3) . ?
B1 C7 1.662(3) 2_755 ?
B1 C7 1.662(3) . ?
N1 C13 1.131(3) . ?
F1 C2 1.358(2) . ?
F2 C3 1.348(2) . ?
F3 C4 1.339(2) . ?
F4 C5 1.341(2) . ?
F5 C6 1.357(2) . ?
F6 C8 1.355(2) . ?
F7 C9 1.345(2) . ?
F8 C10 1.335(2) . ?
F9 C11 1.346(2) . ?
F10 C12 1.354(2) . ?
C1 C6 1.382(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.373(3) . ?
C4 C5 1.370(3) . ?
C5 C6 1.384(3) . ?
C7 C8 1.382(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.370(3) . ?
C10 C11 1.379(3) . ?
C11 C12 1.371(3) . ?
C13 C14 1.455(3) . ?
