#------------------------------------------------------------------------------
#$Date: 2015-06-04 06:32:09 +0300 (Thu, 04 Jun 2015) $
#$Revision: 137844 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513154.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_4513154
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            'C37 H24 Cu2 N8 O'
_chemical_formula_weight         723.72
_chemical_name_common            '[Cu2(TCNQ)(phenanthroline)2].MeOH'
_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                74.646(9)
_cell_angle_beta                 83.290(8)
_cell_angle_gamma                73.618(9)
_cell_formula_units_Z            1
_cell_length_a                   7.4366(8)
_cell_length_b                   10.2836(11)
_cell_length_c                   12.2532(9)
_cell_measurement_reflns_used    3010
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.6609
_cell_measurement_theta_min      3.7417
_cell_volume                     866.03(16)
_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 0.999
_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_unetI/netI     0.0413
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.495
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         3.745
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.849
_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            Red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       chunk
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.1325
_exptl_crystal_size_mid          0.1217
_exptl_crystal_size_min          0.0743
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0851
_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)+(0.1393P)²+1.4202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2874
_reflns_number_total             3108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00220_si_002.cif
_cod_data_source_block           phenanthroline
_cod_database_code               4513154
_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
_atom_site_refinement_flags_occupancy
C18 C 0.2317(11) 0.9288(10) 0.3803(8) 0.067(2) Uani 1 1 d . . .
H18 H 0.2145 0.9030 0.3141 0.080 Uiso 1 1 calc R U .
C17 C 0.3093(11) 0.8296(8) 0.4690(9) 0.067(2) Uani 1 1 d . . .
H17 H 0.3481 0.7351 0.4639 0.080 Uiso 1 1 calc R U .
O1 O 0.192(5) 1.060(4) 1.016(3) 0.102(9) Uiso 0.25 1 d . . P
O4 O -0.768(6) 1.168(4) 0.986(3) 0.118(11) Uiso 0.25 1 d . . P
C20 C 0.370(8) 0.999(6) 1.034(5) 0.109(15) Uiso 0.25 1 d . . P
C19 C 0.053(8) 1.031(6) 0.025(4) 0.102(13) Uiso 0.25 1 d . . P
Cu1 Cu 0.17617(11) 1.25922(9) 0.65236(8) 0.0423(4) Uani 1 1 d . . .
N4 N 0.1484(6) 1.2460(5) 0.4908(4) 0.0341(10) Uani 1 1 d . . .
N2 N -0.6568(7) 1.3485(6) 0.6960(5) 0.0443(12) Uani 1 1 d . . .
N1 N -0.0708(6) 1.3090(6) 0.7256(5) 0.0436(12) Uani 1 1 d . . .
N3 N 0.2911(6) 1.0437(5) 0.6720(5) 0.0423(11) Uani 1 1 d . . .
C11 C 0.2769(7) 1.0040(6) 0.5782(6) 0.0404(13) Uani 1 1 d . . .
C12 C 0.1969(7) 1.1116(6) 0.4820(5) 0.0375(12) Uani 1 1 d . . .
C5 C -0.3163(7) 1.4645(6) 0.9593(5) 0.0360(12) Uani 1 1 d . . .
H5 H -0.1891 1.4404 0.9324 0.043 Uiso 1 1 calc R U .
C4 C -0.4544(7) 1.4419(5) 0.9038(5) 0.0332(11) Uani 1 1 d . . .
C1 C -0.2233(8) 1.3446(6) 0.7606(5) 0.0392(12) Uani 1 1 d . . .
C3 C -0.4077(7) 1.3845(6) 0.8025(5) 0.0371(12) Uani 1 1 d . . .
C6 C -0.6391(7) 1.4789(6) 0.9473(5) 0.0352(11) Uani 1 1 d . . .
H6 H -0.7365 1.4647 0.9118 0.042 Uiso 1 1 calc R U .
C2 C -0.5460(7) 1.3662(6) 0.7439(5) 0.0398(13) Uani 1 1 d . . .
C10 C 0.3354(8) 0.8626(6) 0.5718(7) 0.0526(18) Uani 1 1 d . . .
C13 C 0.1729(9) 1.0756(7) 0.3827(6) 0.0481(15) Uani 1 1 d . . .
C7 C 0.3675(10) 0.9455(8) 0.7611(7) 0.0580(17) Uani 1 1 d . . .
H7 H 0.3798 0.9738 0.8270 0.070 Uiso 1 1 calc R U .
C14 C 0.0910(10) 1.1851(9) 0.2914(6) 0.061(2) Uani 1 1 d . . .
H14 H 0.0704 1.1650 0.2233 0.073 Uiso 1 1 calc R U .
C9 C 0.4140(9) 0.7629(7) 0.6688(9) 0.066(2) Uani 1 1 d . . .
H9 H 0.4557 0.6670 0.6679 0.079 Uiso 1 1 calc R U .
C16 C 0.0718(8) 1.3463(7) 0.4029(5) 0.0443(13) Uani 1 1 d . . .
H16 H 0.0361 1.4403 0.4096 0.053 Uiso 1 1 calc R U .
C15 C 0.0415(10) 1.3201(9) 0.3013(6) 0.0581(18) Uani 1 1 d . . .
H15 H -0.0125 1.3947 0.2403 0.070 Uiso 1 1 calc R U .
C8 C 0.4311(10) 0.8023(8) 0.7636(8) 0.067(2) Uani 1 1 d . . .
H8 H 0.4840 0.7357 0.8293 0.080 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
C17 C18 C13 121.5(7) . .
C18 C17 C10 121.5(6) . .
C19 O1 O4 133(5) 1_556 1_655
C19 O1 C20 139(5) 1_556 .
O4 O1 C20 88(4) 1_655 .
O1 O4 C20 49(3) 1_455 1_455
O1 C20 O4 43(3) . 1_655
O1 C20 C20 142(5) . 2_677
O4 C20 C20 106(4) 1_655 2_677
O1 C19 C19 143(7) 1_554 2_575
N2 Cu1 N1 110.64(19) 1_655 .
N2 Cu1 N4 126.1(2) 1_655 .
N1 Cu1 N4 109.37(19) . .
N2 Cu1 N3 112.8(2) 1_655 .
N1 Cu1 N3 114.2(2) . .
N4 Cu1 N3 80.75(19) . .
C16 N4 C12 118.5(5) . .
C16 N4 Cu1 129.1(4) . .
C12 N4 Cu1 111.9(4) . .
C2 N2 Cu1 160.6(6) . 1_455
C1 N1 Cu1 174.4(6) . .
C7 N3 C11 118.0(5) . .
C7 N3 Cu1 130.4(5) . .
C11 N3 Cu1 111.6(4) . .
N3 C11 C10 122.6(6) . .
N3 C11 C12 117.3(5) . .
C10 C11 C12 120.0(6) . .
N4 C12 C13 122.2(6) . .
N4 C12 C11 117.9(5) . .
C13 C12 C11 119.8(5) . .
C6 C5 C4 121.3(5) 2_487 .
C5 C4 C6 116.9(5) . .
C5 C4 C3 121.4(5) . .
C6 C4 C3 121.7(5) . .
N1 C1 C3 178.6(6) . .
C1 C3 C2 116.4(5) . .
C1 C3 C4 121.7(5) . .
C2 C3 C4 121.9(5) . .
C5 C6 C4 121.8(5) 2_487 .
N2 C2 C3 178.6(6) . .
C9 C10 C11 117.0(7) . .
C9 C10 C17 124.4(6) . .
C11 C10 C17 118.6(7) . .
C12 C13 C14 117.5(6) . .
C12 C13 C18 118.4(7) . .
C14 C13 C18 124.0(6) . .
N3 C7 C8 124.0(8) . .
C15 C14 C13 119.8(6) . .
C8 C9 C10 120.8(6) . .
N4 C16 C15 123.1(6) . .
C14 C15 C16 118.8(7) . .
C9 C8 C7 117.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C18 C17 1.335(13) .
C18 C13 1.456(10) .
C17 C10 1.435(12) .
O1 C19 1.14(6) 1_556
O1 O4 1.18(5) 1_655
O1 C20 1.31(6) .
O4 O1 1.18(5) 1_455
O4 C20 1.73(7) 1_455
C20 O4 1.73(7) 1_655
C20 C20 2.01(11) 2_677
C19 O1 1.14(6) 1_554
C19 C19 1.42(11) 2_575
Cu1 N2 1.932(5) 1_655
Cu1 N1 1.941(5) .
Cu1 N4 2.058(5) .
Cu1 N3 2.097(5) .
N4 C16 1.331(8) .
N4 C12 1.357(7) .
N2 C2 1.144(8) .
N2 Cu1 1.932(5) 1_455
N1 C1 1.157(8) .
N3 C7 1.332(9) .
N3 C11 1.343(8) .
C11 C10 1.417(8) .
C11 C12 1.438(9) .
C12 C13 1.405(8) .
C5 C6 1.383(8) 2_487
C5 C4 1.398(8) .
C4 C6 1.399(7) .
C4 C3 1.477(7) .
C1 C3 1.394(8) .
C3 C2 1.401(8) .
C6 C5 1.383(8) 2_487
C10 C9 1.409(12) .
C13 C14 1.412(11) .
C7 C8 1.406(11) .
C14 C15 1.367(12) .
C9 C8 1.357(13) .
C16 C15 1.396(10) .
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
C1 C3 C4 C5 2.8(9)
C2 C3 C4 C6 1.0(9)
