#------------------------------------------------------------------------------
#$Date: 2015-06-04 06:32:09 +0300 (Thu, 04 Jun 2015) $
#$Revision: 137844 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513146.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_4513146
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 H24 Cu2 N6 O'
_chemical_formula_weight         563.59
_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                65.050(6)
_cell_angle_beta                 85.345(4)
_cell_angle_gamma                66.686(5)
_cell_formula_units_Z            1
_cell_length_a                   7.6219(4)
_cell_length_b                   9.3173(5)
_cell_length_c                   10.5299(6)
_cell_measurement_reflns_used    2761
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.7473
_cell_measurement_theta_min      4.6526
_cell_volume                     619.33(7)
_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 2130-06-2012 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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4963
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.911
_diffrn_reflns_theta_min         4.656
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68436
_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            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       needle
_exptl_crystal_F_000             288
_platon_squeeze_details
;
The unit cell contains a highly disordered ethanol
 molecule  which have 
been treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0336
_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)+(0.0439P)²+0.4736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2143
_reflns_number_total             2403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00220_si_002.cif
_cod_data_source_block           2picoline
_cod_database_code               4513146
_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
_platon_squeeze_void_probe_radius 1.20
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 0.84578(5) 0.17582(5) 0.41737(4) 0.02225(13) Uani 1 1 d . .
N3 N 0.8233(3) 0.3212(3) 0.5181(2) 0.0223(4) Uani 1 1 d . .
N2 N 1.0941(3) 0.1119(3) 0.3463(2) 0.0241(4) Uani 1 1 d . .
N1 N 0.6528(3) 0.1393(3) 0.3477(2) 0.0247(4) Uani 1 1 d . .
C2 C 0.4110(3) 0.0864(3) 0.2376(2) 0.0198(5) Uani 1 1 d . .
C4 C 0.4549(3) 0.0444(3) 0.1159(2) 0.0193(5) Uani 1 1 d . .
C6 C 0.3246(3) 0.0166(3) 0.0526(2) 0.0210(5) Uani 1 1 d . .
H6 H 0.2054 0.0287 0.0863 0.025 Uiso 1 1 calc R U
C1 C 0.5419(3) 0.1152(3) 0.2992(2) 0.0204(5) Uani 1 1 d . .
C3 C 1.2376(3) 0.1012(3) 0.2961(2) 0.0200(5) Uani 1 1 d . .
C7 C 0.9134(4) 0.2479(3) 0.6482(3) 0.0256(5) Uani 1 1 d . .
H7 H 0.9767 0.1283 0.6921 0.031 Uiso 1 1 calc R U
C5 C 0.6311(3) 0.0283(3) 0.0590(2) 0.0214(5) Uani 1 1 d . .
H5 H 0.7201 0.0483 0.0972 0.026 Uiso 1 1 calc R U
C11 C 0.7313(4) 0.4951(3) 0.4546(3) 0.0263(5) Uani 1 1 d . .
C8 C 0.9166(4) 0.3416(4) 0.7202(3) 0.0324(6) Uani 1 1 d . .
H8 H 0.9806 0.2867 0.8101 0.039 Uiso 1 1 calc R U
C9 C 0.8216(4) 0.5193(4) 0.6543(3) 0.0365(7) Uani 1 1 d . .
H9 H 0.8206 0.5864 0.6996 0.044 Uiso 1 1 calc R U
C10 C 0.7290(4) 0.5959(3) 0.5220(3) 0.0335(6) Uani 1 1 d . .
H10 H 0.6645 0.7154 0.4771 0.040 Uiso 1 1 calc R U
C12 C 0.6352(4) 0.5731(4) 0.3092(3) 0.0379(7) Uani 1 1 d . .
H12A H 0.5752 0.6964 0.2753 0.057 Uiso 1 1 calc R U
H12B H 0.7289 0.5434 0.2480 0.057 Uiso 1 1 calc R U
H12C H 0.5396 0.5295 0.3109 0.057 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'
O O 0.0492 0.0322 '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
N1 Cu1 N2 117.09(8) . .
N1 Cu1 N3 130.09(8) . .
N2 Cu1 N3 111.05(8) . .
N1 Cu1 Cu1 106.42(7) . 2_756
N2 Cu1 Cu1 61.14(7) . 2_756
N3 Cu1 Cu1 107.49(6) . 2_756
C7 N3 C11 118.3(2) . .
C7 N3 Cu1 120.01(16) . .
C11 N3 Cu1 121.50(17) . .
C3 N2 Cu1 169.1(2) . .
C1 N1 Cu1 175.92(19) . .
C3 C2 C1 116.9(2) 1_455 .
C3 C2 C4 122.0(2) 1_455 .
C1 C2 C4 121.1(2) . .
C6 C4 C5 117.0(2) . .
C6 C4 C2 121.7(2) . .
C5 C4 C2 121.3(2) . .
C5 C6 C4 121.5(2) 2_655 .
C5 C6 H6 119.2 2_655 .
C4 C6 H6 119.2 . .
N1 C1 C2 178.5(2) . .
N2 C3 C2 179.2(3) . 1_655
N3 C7 C8 123.3(2) . .
N3 C7 H7 118.4 . .
C8 C7 H7 118.4 . .
C6 C5 C4 121.5(2) 2_655 .
C6 C5 H5 119.2 2_655 .
C4 C5 H5 119.2 . .
N3 C11 C10 121.0(2) . .
N3 C11 C12 117.1(2) . .
C10 C11 C12 121.9(2) . .
C9 C8 C7 117.9(3) . .
C9 C8 H8 121.0 . .
C7 C8 H8 121.0 . .
C10 C9 C8 119.5(2) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 120.0(2) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.896(2) .
Cu1 N2 1.937(2) .
Cu1 N3 1.998(2) .
Cu1 Cu1 3.0077(8) 2_756
N3 C7 1.344(3) .
N3 C11 1.352(3) .
N2 C3 1.162(3) .
N1 C1 1.159(3) .
C2 C3 1.393(3) 1_455
C2 C1 1.397(3) .
C2 C4 1.468(3) .
C4 C6 1.397(3) .
C4 C5 1.404(3) .
C6 C5 1.381(3) 2_655
C6 H6 0.9300 .
C3 C2 1.393(3) 1_655
C7 C8 1.384(3) .
C7 H7 0.9300 .
C5 C6 1.381(3) 2_655
C5 H5 0.9300 .
C11 C10 1.390(4) .
C11 C12 1.493(4) .
C8 C9 1.382(4) .
C8 H8 0.9300 .
C9 C10 1.368(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.128 0.500 0.000 112 29 ' '
