#------------------------------------------------------------------------------
#$Date: 2015-06-04 06:32:09 +0300 (Thu, 04 Jun 2015) $
#$Revision: 137844 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513148.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_4513148
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            'C34 H22 Cu2 N6'
_chemical_formula_weight         641.65
_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-2014/6
_cell_angle_alpha                93.423(5)
_cell_angle_beta                 95.079(4)
_cell_angle_gamma                111.742(6)
_cell_formula_units_Z            1
_cell_length_a                   7.7912(5)
_cell_length_b                   9.5338(7)
_cell_length_c                   9.9023(4)
_cell_measurement_reflns_used    2703
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.7739
_cell_measurement_theta_min      4.5017
_cell_volume                     677.12(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_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  0.0149
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4497
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         4.505
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       plate
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0378
_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)+(0.0541P)²+0.8383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2367
_reflns_number_total             2550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00220_si_002.cif
_cod_data_source_block           Cu2(TCNQ)(4-phenylpyridine)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection' tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 
;
_cod_database_code               4513148
_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.
;
_shelxl_version_number           2014/6
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 0.14960(5) 0.67235(5) 0.49702(4) 0.03550(16) Uani 1 1 d . .
N1 N -0.1042(3) 0.6061(2) 0.4112(2) 0.0265(4) Uani 1 1 d . .
N2 N 0.3545(3) 0.6691(3) 0.4099(2) 0.0298(5) Uani 1 1 d . .
N3 N 0.1725(3) 0.7776(3) 0.6824(2) 0.0316(5) Uani 1 1 d . .
C1 C -0.2426(3) 0.6067(3) 0.3579(2) 0.0212(5) Uani 1 1 d . .
C3 C 0.4674(3) 0.6412(3) 0.3585(2) 0.0213(5) Uani 1 1 d . .
C4 C -0.4531(3) 0.5534(3) 0.1409(2) 0.0200(4) Uani 1 1 d . .
C2 C -0.4059(3) 0.6044(3) 0.2870(2) 0.0204(5) Uani 1 1 d . .
C5 C -0.6152(3) 0.5531(3) 0.0675(2) 0.0224(5) Uani 1 1 d . .
H5 H -0.6938 0.5886 0.1117 0.027 Uiso 1 1 calc R U
C6 C -0.3389(3) 0.4990(3) 0.0695(2) 0.0235(5) Uani 1 1 d . .
H6 H -0.2300 0.4978 0.1153 0.028 Uiso 1 1 calc R U
C12 C 0.2063(3) 0.9818(3) 1.0887(2) 0.0237(5) Uani 1 1 d . .
C9 C 0.1949(3) 0.9130(3) 0.9481(2) 0.0248(5) Uani 1 1 d . .
C15 C 0.2286(4) 1.1102(3) 1.3541(3) 0.0300(5) Uani 1 1 d . .
H15 H 0.2356 1.1533 1.4422 0.036 Uiso 1 1 calc R U
C7 C 0.0648(5) 0.7051(3) 0.7725(3) 0.0431(7) Uani 1 1 d . .
H7 H -0.0208 0.6071 0.7459 0.052 Uiso 1 1 calc R U
C8 C 0.0727(5) 0.7671(3) 0.9039(3) 0.0440(8) Uani 1 1 d . .
H8 H -0.0052 0.7099 0.9630 0.053 Uiso 1 1 calc R U
C13 C 0.1060(6) 0.9004(4) 1.1839(4) 0.0698(14) Uani 1 1 d . .
H13 H 0.0281 0.7995 1.1596 0.084 Uiso 1 1 calc R U
C11 C 0.2897(5) 0.9187(5) 0.7249(4) 0.0639(12) Uani 1 1 d . .
H11 H 0.3674 0.9730 0.6642 0.077 Uiso 1 1 calc R U
C10 C 0.3032(5) 0.9891(4) 0.8529(4) 0.0629(12) Uani 1 1 d . .
H10 H 0.3860 1.0888 0.8754 0.075 Uiso 1 1 calc R U
C17 C 0.3183(6) 1.1296(3) 1.1296(3) 0.0563(10) Uani 1 1 d . .
H17 H 0.3880 1.1890 1.0676 0.068 Uiso 1 1 calc R U
C16 C 0.3302(7) 1.1928(4) 1.2611(3) 0.0641(12) Uani 1 1 d . .
H16 H 0.4088 1.2933 1.2863 0.077 Uiso 1 1 calc R U
C14 C 0.1173(6) 0.9640(4) 1.3155(4) 0.0653(12) Uani 1 1 d . .
H14 H 0.0474 0.9054 1.3778 0.078 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'
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 125.40(9) . .
N2 Cu1 N3 123.99(9) . .
N1 Cu1 N3 109.86(8) . .
C1 N1 Cu1 162.1(2) . .
C3 N2 Cu1 168.5(2) . .
C7 N3 C11 115.7(2) . .
C7 N3 Cu1 119.30(19) . .
C11 N3 Cu1 125.0(2) . .
N1 C1 C2 176.7(2) . .
N2 C3 C2 175.5(2) . 1_655
C5 C4 C6 117.1(2) . .
C5 C4 C2 121.8(2) . .
C6 C4 C2 121.1(2) . .
C1 C2 C3 119.0(2) . 1_455
C1 C2 C4 121.1(2) . .
C3 C2 C4 119.7(2) 1_455 .
C6 C5 C4 121.4(2) 2_465 .
C6 C5 H5 119.3 2_465 .
C4 C5 H5 119.3 . .
C5 C6 C4 121.5(2) 2_465 .
C5 C6 H6 119.3 2_465 .
C4 C6 H6 119.3 . .
C17 C12 C13 116.7(3) . .
C17 C12 C9 121.6(2) . .
C13 C12 C9 121.6(2) . .
C10 C9 C8 115.4(2) . .
C10 C9 C12 122.9(2) . .
C8 C9 C12 121.7(2) . .
C14 C15 C16 118.4(3) . .
C14 C15 H15 120.8 . .
C16 C15 H15 120.8 . .
N3 C7 C8 123.6(3) . .
N3 C7 H7 118.2 . .
C8 C7 H7 118.2 . .
C9 C8 C7 120.7(3) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C12 C13 C14 121.8(3) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
N3 C11 C10 124.1(3) . .
N3 C11 H11 117.9 . .
C10 C11 H11 117.9 . .
C11 C10 C9 120.5(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C17 C16 121.5(3) . .
C12 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C15 C16 C17 120.9(3) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C15 C14 C13 120.7(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.890(2) .
Cu1 N1 1.935(2) .
Cu1 N3 2.000(2) .
N1 C1 1.160(3) .
N2 C3 1.158(3) .
N3 C7 1.324(4) .
N3 C11 1.332(4) .
C1 C2 1.390(3) .
C3 C2 1.396(3) 1_655
C4 C5 1.399(3) .
C4 C6 1.404(3) .
C4 C2 1.468(3) .
C2 C3 1.396(3) 1_455
C5 C6 1.385(3) 2_465
C5 H5 0.9300 .
C6 C5 1.385(3) 2_465
C6 H6 0.9300 .
C12 C17 1.367(4) .
C12 C13 1.367(4) .
C12 C9 1.484(3) .
C9 C10 1.377(4) .
C9 C8 1.380(4) .
C15 C14 1.350(4) .
C15 C16 1.360(4) .
C15 H15 0.9300 .
C7 C8 1.383(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C13 C14 1.386(4) .
C13 H13 0.9300 .
C11 C10 1.375(4) .
C11 H11 0.9300 .
C10 H10 0.9300 .
C17 C16 1.382(4) .
C17 H17 0.9300 .
C16 H16 0.9300 .
C14 H14 0.9300 .
