#------------------------------------------------------------------------------
#$Date: 2015-06-04 06:32:09 +0300 (Thu, 04 Jun 2015) $
#$Revision: 137844 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513147.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_4513147
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            'C30 H18 Cu2 N6'
_chemical_formula_weight         589.58
_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                109.748(7)
_cell_angle_beta                 97.865(6)
_cell_angle_gamma                99.444(6)
_cell_formula_units_Z            1
_cell_length_a                   7.9934(6)
_cell_length_b                   8.3301(7)
_cell_length_c                   10.1150(7)
_cell_measurement_reflns_used    2613
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      77.1717
_cell_measurement_theta_min      4.7440
_cell_volume                     611.76(9)
_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      130.00(10)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4496
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.956
_diffrn_reflns_theta_min         4.748
_exptl_absorpt_coefficient_mu    2.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72244
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0620
_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)+(0.1265P)²+0.0806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2089
_reflns_number_total             2314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00220_si_002.cif
_cod_data_source_block           Cu2(TCNQ)(isoquinoline)2
_cod_database_code               4513147
_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 0.12811(5) 0.18285(6) 0.51787(4) 0.0228(3) Uani 1 1 d . .
N3 N 0.1779(3) 0.3255(3) 0.7300(3) 0.0206(5) Uani 1 1 d . .
N2 N 0.3291(4) 0.1559(4) 0.4384(3) 0.0265(6) Uani 1 1 d . .
N1 N -0.1112(4) 0.1328(4) 0.4298(3) 0.0228(6) Uani 1 1 d . .
C15 C 0.3012(4) 0.4801(4) 0.7887(4) 0.0240(7) Uani 1 1 d . .
H15 H 0.3571 0.5206 0.7275 0.029 Uiso 1 1 calc R U
C3 C 0.4469(4) 0.1338(4) 0.3860(3) 0.0209(6) Uani 1 1 d . .
C6 C 0.6629(4) 0.0046(4) 0.0698(3) 0.0172(6) Uani 1 1 d . .
H6 H 0.7730 0.0067 0.1153 0.021 Uiso 1 1 calc R U
C12 C 0.3082(5) 0.6085(5) 1.1794(4) 0.0291(7) Uani 1 1 d . .
H12 H 0.3915 0.7132 1.2194 0.035 Uiso 1 1 calc R U
C1 C -0.2535(4) 0.1215(4) 0.3805(3) 0.0179(6) Uani 1 1 d . .
C14 C 0.3456(4) 0.5766(4) 0.9317(4) 0.0244(7) Uani 1 1 d . .
H14 H 0.4288 0.6812 0.9661 0.029 Uiso 1 1 calc R U
C2 C 0.5779(4) 0.1022(4) 0.3091(3) 0.0184(6) Uani 1 1 d . .
C5 C 0.3743(4) 0.0430(4) 0.0781(3) 0.0172(6) Uani 1 1 d . .
H5 H 0.2882 0.0713 0.1292 0.021 Uiso 1 1 calc R U
C8 C 0.1366(4) 0.3601(4) 0.9689(3) 0.0196(6) Uani 1 1 d . .
C13 C 0.2651(4) 0.5178(4) 1.0280(4) 0.0220(6) Uani 1 1 d . .
C4 C 0.5379(4) 0.0498(4) 0.1526(3) 0.0166(6) Uani 1 1 d . .
C7 C 0.0985(4) 0.2714(4) 0.8196(4) 0.0222(6) Uani 1 1 d . .
H7 H 0.0125 0.1686 0.7810 0.027 Uiso 1 1 calc R U
C9 C 0.0514(4) 0.2949(4) 1.0617(4) 0.0248(7) Uani 1 1 d . .
H9 H -0.0352 0.1926 1.0232 0.030 Uiso 1 1 calc R U
C11 C 0.2263(5) 0.5409(5) 1.2664(4) 0.0309(8) Uani 1 1 d . .
H11 H 0.2556 0.5993 1.3655 0.037 Uiso 1 1 calc R U
C10 C 0.0966(5) 0.3817(5) 1.2055(4) 0.0297(7) Uani 1 1 d . .
H10 H 0.0425 0.3370 1.2654 0.036 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 131.69(11) . .
N2 Cu1 N3 114.52(11) . .
N1 Cu1 N3 112.90(11) . .
C7 N3 C15 117.2(3) . .
C7 N3 Cu1 121.7(2) . .
C15 N3 Cu1 121.0(2) . .
C3 N2 Cu1 177.3(3) . .
C1 N1 Cu1 172.7(3) . .
C14 C15 N3 123.3(3) . .
N2 C3 C2 174.1(3) . .
C5 C6 C4 121.5(3) 2_655 .
C11 C12 C13 119.8(3) . .
N1 C1 C2 175.0(3) . 1_455
C15 C14 C13 119.9(3) . .
C3 C2 C1 120.4(3) . 1_655
C3 C2 C4 119.6(3) . .
C1 C2 C4 120.0(3) 1_655 .
C6 C5 C4 121.8(3) 2_655 .
C7 C8 C13 118.3(3) . .
C7 C8 C9 122.1(3) . .
C13 C8 C9 119.6(3) . .
C14 C13 C8 117.4(3) . .
C14 C13 C12 123.3(3) . .
C8 C13 C12 119.3(3) . .
C5 C4 C6 116.7(3) . .
C5 C4 C2 121.8(3) . .
C6 C4 C2 121.5(3) . .
N3 C7 C8 123.9(3) . .
C10 C9 C8 120.0(3) . .
C12 C11 C10 120.3(3) . .
C9 C10 C11 120.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.904(3) .
Cu1 N1 1.910(3) .
Cu1 N3 2.016(3) .
N3 C7 1.330(4) .
N3 C15 1.374(4) .
N2 C3 1.153(5) .
N1 C1 1.153(5) .
C15 C14 1.358(5) .
C3 C2 1.395(4) .
C6 C5 1.386(4) 2_655
C6 C4 1.408(4) .
C12 C11 1.375(5) .
C12 C13 1.422(5) .
C1 C2 1.396(4) 1_455
C14 C13 1.412(5) .
C2 C1 1.396(4) 1_655
C2 C4 1.465(4) .
C5 C6 1.386(4) 2_655
C5 C4 1.399(4) .
C8 C7 1.402(5) .
C8 C13 1.413(4) .
C8 C9 1.427(4) .
C9 C10 1.352(5) .
C11 C10 1.426(6) .
