#------------------------------------------------------------------------------
#$Date: 2015-06-04 06:32:09 +0300 (Thu, 04 Jun 2015) $
#$Revision: 137844 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513150.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_4513150
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Elliott, Robert W.'
'Hudson, Timothy A.'
'Robson, Richard'
'Sutton, Ashley L.'
_publ_section_title
;
 New CuI2(TCNQ--II) and CuI2(F4TCNQ--II) Coordination Polymers
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2437
_journal_paper_doi               10.1021/acs.cgd.5b00220
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C26 H18 Cu2 F4 N6'
_chemical_formula_weight         617.54
_chemical_name_common            '[Cu2(F4TCNQ)(2,6-lutidine)2]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.363(6)
_cell_angle_beta                 101.345(6)
_cell_angle_gamma                101.104(6)
_cell_formula_units_Z            1
_cell_length_a                   7.6593(5)
_cell_length_b                   7.6693(6)
_cell_length_c                   11.3462(8)
_cell_measurement_reflns_used    2047
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.1690
_cell_measurement_theta_min      4.0776
_cell_volume                     624.59(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4182
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.494
_diffrn_reflns_theta_min         4.080
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       Plate
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.0777
_exptl_crystal_size_mid          0.0259
_exptl_crystal_size_min          0.0127
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+0.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1993
_reflns_number_total             2294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00220_si_002.cif
_cod_data_source_block           26-lutidine
_cod_database_code               4513150
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.16724(5) 0.21204(5) 0.26222(4) 0.02359(15) Uani 1 1 d . .
F1 F -0.2585(2) -0.7001(2) -0.05308(15) 0.0247(3) Uani 1 1 d . .
F2 F -0.6024(2) -0.8075(2) -0.18129(14) 0.0252(3) Uani 1 1 d . .
N2 N 0.0589(3) -0.6091(3) 0.2045(2) 0.0283(5) Uani 1 1 d . .
N1 N 0.0347(3) -0.0416(3) 0.2164(2) 0.0298(5) Uani 1 1 d . .
N3 N 0.4108(3) 0.2330(3) 0.3735(2) 0.0206(4) Uani 1 1 d . .
C11 C 0.4339(4) 0.2597(4) 0.4966(3) 0.0243(6) Uani 1 1 d . .
C7 C 0.5506(4) 0.2002(3) 0.3221(3) 0.0233(5) Uani 1 1 d . .
C5 C -0.3754(3) -0.5972(4) -0.0244(2) 0.0194(5) Uani 1 1 d . .
C3 C -0.1212(3) -0.3796(4) 0.1426(2) 0.0216(5) Uani 1 1 d . .
C1 C -0.0345(3) -0.1944(4) 0.1834(3) 0.0229(5) Uani 1 1 d . .
C2 C -0.0214(3) -0.5052(3) 0.1754(3) 0.0225(5) Uani 1 1 d . .
C6 C -0.5551(3) -0.6542(3) -0.0902(2) 0.0190(5) Uani 1 1 d . .
C4 C -0.3103(3) -0.4394(3) 0.0695(2) 0.0191(5) Uani 1 1 d . .
C8 C 0.7146(4) 0.1910(4) 0.3940(3) 0.0293(6) Uani 1 1 d . .
H8 H 0.8108 0.1664 0.3568 0.035 Uiso 1 1 calc R U
C9 C 0.7384(4) 0.2179(4) 0.5206(3) 0.0334(7) Uani 1 1 d . .
H9 H 0.8505 0.2111 0.5710 0.040 Uiso 1 1 calc R U
C12 C 0.5140(4) 0.1747(4) 0.1853(3) 0.0297(6) Uani 1 1 d . .
H12A H 0.4173 0.0639 0.1460 0.045 Uiso 1 1 calc R U
H12B H 0.6261 0.1632 0.1584 0.045 Uiso 1 1 calc R U
H12C H 0.4746 0.2803 0.1615 0.045 Uiso 1 1 calc R U
C10 C 0.5975(4) 0.2547(4) 0.5726(3) 0.0307(6) Uani 1 1 d . .
H10 H 0.6124 0.2763 0.6596 0.037 Uiso 1 1 calc R U
C13 C 0.2731(4) 0.2958(4) 0.5462(3) 0.0328(7) Uani 1 1 d . .
H13A H 0.2191 0.3811 0.5046 0.049 Uiso 1 1 calc R U
H13B H 0.3142 0.3489 0.6351 0.049 Uiso 1 1 calc R U
H13C H 0.1812 0.1810 0.5313 0.049 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N2 Cu1 N1 120.38(10) 1_565 .
N2 Cu1 N3 131.02(9) 1_565 .
N1 Cu1 N3 108.58(9) . .
C2 N2 Cu1 172.9(2) . 1_545
C1 N1 Cu1 174.6(2) . .
C11 N3 C7 119.5(2) . .
C11 N3 Cu1 121.48(17) . .
C7 N3 Cu1 118.67(18) . .
N3 C11 C10 121.4(2) . .
N3 C11 C13 116.2(2) . .
C10 C11 C13 122.3(3) . .
N3 C7 C8 121.0(3) . .
N3 C7 C12 115.9(2) . .
C8 C7 C12 123.1(2) . .
F1 C5 C6 117.8(2) . .
F1 C5 C4 119.3(2) . .
C6 C5 C4 122.9(2) . .
C1 C3 C2 117.7(2) . .
C1 C3 C4 121.0(2) . .
C2 C3 C4 121.3(2) . .
N1 C1 C3 179.2(3) . .
N2 C2 C3 178.4(3) . .
F2 C6 C5 117.8(2) . .
F2 C6 C4 118.6(2) . 2_445
C5 C6 C4 123.5(2) . 2_445
C6 C4 C5 113.6(2) 2_445 .
C6 C4 C3 122.7(2) 2_445 .
C5 C4 C3 123.6(2) . .
C7 C8 C9 119.6(3) . .
C10 C9 C8 119.2(3) . .
C9 C10 C11 119.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.884(2) 1_565
Cu1 N1 1.937(2) .
Cu1 N3 1.996(2) .
F1 C5 1.351(3) .
F2 C6 1.354(3) .
N2 C2 1.151(4) .
N2 Cu1 1.884(2) 1_545
N1 C1 1.149(4) .
N3 C11 1.346(4) .
N3 C7 1.359(3) .
C11 C10 1.386(4) .
C11 C13 1.502(4) .
C7 C8 1.378(4) .
C7 C12 1.492(4) .
C5 C6 1.374(4) .
C5 C4 1.394(4) .
C3 C1 1.397(4) .
C3 C2 1.396(4) .
C3 C4 1.460(3) .
C6 C4 1.397(3) 2_445
C4 C6 1.397(3) 2_445
C8 C9 1.384(4) .
C9 C10 1.379(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C2 C3 C4 C5 -35.7(4) .
C1 C3 C4 C6 -37.1(4) 2_445
