#------------------------------------------------------------------------------
#$Date: 2020-07-25 08:43:23 +0300 (Sat, 25 Jul 2020) $
#$Revision: 254587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558666.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1558666
loop_
_publ_author_name
'Hoffman, Jessica L.'
'Akhigbe, Jessie E.'
'Reinheimer, Eric W.'
'Smucker, Bradley W.'
_publ_section_title
;
 Poly[[[μ-trans-1,2-bis(pyridin-4-yl)ethene-κ²N:N']-μ-iodido-copper(I)]--trans-1,2-bis(pyridin-4-yl)ethene
 (1/0.25)]
;
_journal_coeditor_code           BH4052
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200998
_journal_paper_doi               10.1107/S2414314620009980
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Cu I (C12 H10 N2), 0.25C12 H10 N2'
_chemical_formula_moiety         'C12 H10 Cu I N2, 0.25(C12 H10 N2)'
_chemical_formula_sum            'C15 H12.5 Cu I N2.5'
_chemical_formula_weight         418.21
_chemical_name_systematic
'Poly[[[μ-trans-1,2-bis(pyridin-4-yl)ethene-κ²N:N']-μ-iodido-copper(I)]--trans-1,2-bis(pyridin-4-yl)ethene (1/0.25)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                99.903(2)
_cell_angle_beta                 104.930(2)
_cell_angle_gamma                110.061(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9004(2)
_cell_length_b                   10.4260(3)
_cell_length_c                   10.5078(3)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7340
_cell_measurement_theta_min      2.0840
_cell_volume                     752.55(4)
_computing_cell_refinement       'CrysAlis Pro (Rigaku OD, 2019)'
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2019)
;
_computing_data_reduction        'CrysAlis Pro (Rigaku OD, 2019)'
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'HyPix-Bantam HPC detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16024
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         25.121
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Rigaku OD, 2019)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.602
_refine_diff_density_min         -1.008
_refine_ls_extinction_coef       0.0018(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²+1.4132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2021
_reflns_number_total             2683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bh4052sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C15 H12.50 Cu I N2.50'
_cod_database_code               1558666
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.818
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.26536(6) 0.84672(5) 0.33204(4) 0.06679(19) Uani d 1 . .
Cu Cu1 0.47272(12) 0.86742(10) 0.58757(8) 0.0777(3) Uani d 1 . .
N N1 0.6174(6) 0.7452(5) 0.5719(5) 0.0605(12) Uani d 1 . .
N N2 0.3214(6) 0.8771(5) 0.7122(4) 0.0515(10) Uani d 1 . .
C C1 0.6526(9) 0.6715(7) 0.6588(6) 0.0683(16) Uani d 1 . .
H H1 0.603438 0.674885 0.730152 0.082 Uiso calc 1 . .
C C2 0.7563(8) 0.5909(6) 0.6505(6) 0.0657(16) Uani d 1 . .
H H2 0.773735 0.540343 0.713949 0.079 Uiso calc 1 . .
C C3 0.8346(8) 0.5847(6) 0.5482(6) 0.0572(14) Uani d 1 . .
C C4 0.7964(9) 0.6579(7) 0.4552(7) 0.0743(18) Uani d 1 . .
H H4 0.843618 0.655522 0.382777 0.089 Uiso calc 1 . .
C C5 0.6875(9) 0.7351(7) 0.4697(7) 0.0752(18) Uani d 1 . .
H H5 0.661750 0.782544 0.404776 0.090 Uiso calc 1 . .
C C6 0.9505(8) 0.5005(6) 0.5415(6) 0.0614(15) Uani d 1 . .
H H6 0.953705 0.443793 0.600578 0.074 Uiso calc 1 . .
C C7 0.0594(8) 0.9694(6) 1.0045(5) 0.0578(14) Uani d 1 . .
H H7 0.093427 0.942977 1.084213 0.069 Uiso calc 1 . .
C C8 0.3474(10) 0.8408(8) 0.8268(6) 0.090(2) Uani d 1 . .
H H8 0.427047 0.792999 0.844460 0.108 Uiso calc 1 . .
C C9 0.2652(10) 0.8686(8) 0.9223(6) 0.089(2) Uani d 1 . .
H H9 0.290839 0.840143 1.001801 0.107 Uiso calc 1 . .
C C10 0.1457(7) 0.9378(5) 0.9018(5) 0.0470(12) Uani d 1 . .
C C11 0.1145(8) 0.9735(6) 0.7811(6) 0.0625(15) Uani d 1 . .
H H11 0.034006 1.020025 0.760252 0.075 Uiso calc 1 . .
C C12 0.2020(8) 0.9406(6) 0.6906(6) 0.0643(16) Uani d 1 . .
H H12 0.175498 0.964583 0.608684 0.077 Uiso calc 1 . .
C C13 0.9182(15) 0.4586(15) 1.002(3) 0.207(11) Uani d 0.5 . .
H H13 0.901139 0.363730 1.005612 0.248 Uiso d 0.5 . .
C C14 0.7563(17) 0.4951(16) 0.9907(15) 0.157(8) Uani d 0.5 . .
C C15 0.7591(17) 0.6220(15) 1.0534(17) 0.173(9) Uani d 0.5 . .
H H15 0.873366 0.708859 1.090084 0.207 Uiso d 0.5 . .
C C16 0.5871(15) 0.6190(9) 1.0550(15) 0.265(11) Uani d 1 . .
H H16 0.587357 0.707340 1.100402 0.318 Uiso d 0.5 . .
H H 0.298137 0.295930 0.924152 0.318 Uiso d 0.5 . .
N N17 0.4132(18) 0.5088(14) 1.002(3) 0.268(16) Uani d 0.5 . .
C C18 0.5760(17) 0.3832(16) 0.926(2) 0.161(8) Uani d 0.5 . .
H H18 0.568167 0.300260 0.863881 0.193 Uiso d 0.5 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu1 I1 Cu1 . 2_676 80.26(3) ?
N1 Cu1 N2 . . 127.33(17) ?
N1 Cu1 I1 . . 108.03(13) ?
N2 Cu1 I1 . . 109.45(12) ?
N1 Cu1 I1 . 2_676 107.96(15) ?
N2 Cu1 I1 . 2_676 100.67(13) ?
I1 Cu1 I1 . 2_676 99.74(3) ?
C1 N1 C5 . . 115.8(4) ?
C1 N1 Cu1 . . 124.3(3) ?
C5 N1 Cu1 . . 119.9(4) ?
C8 N2 C12 . . 115.1(4) ?
C8 N2 Cu1 . . 124.8(3) ?
C12 N2 Cu1 . . 119.5(3) ?
N1 C1 C2 . . 124.4(5) ?
N1 C1 H1 . . 117.8 ?
C2 C1 H1 . . 117.8 ?
C1 C2 C3 . . 119.9(5) ?
C1 C2 H2 . . 120.1 ?
C3 C2 H2 . . 120.1 ?
C2 C3 C4 . . 116.6(4) ?
C2 C3 C6 . . 119.8(5) ?
C4 C3 C6 . . 123.5(5) ?
C3 C4 C5 . . 119.8(5) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
N1 C5 C4 . . 123.5(5) ?
N1 C5 H5 . . 118.3 ?
C4 C5 H5 . . 118.3 ?
C6 C6 C3 2_766 . 125.1(7) ?
C6 C6 H6 2_766 . 117.4 ?
C3 C6 H6 . . 117.4 ?
C7 C7 C10 2_577 . 126.7(6) ?
C7 C7 H7 2_577 . 116.7 ?
C10 C7 H7 . . 116.7 ?
N2 C8 C9 . . 124.4(5) ?
N2 C8 H8 . . 117.8 ?
C9 C8 H8 . . 117.8 ?
C10 C9 C8 . . 120.6(5) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C11 C10 C9 . . 115.5(4) ?
C11 C10 C7 . . 123.8(4) ?
C9 C10 C7 . . 120.8(4) ?
C10 C11 C12 . . 120.1(5) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
N2 C12 C11 . . 124.4(5) ?
N2 C12 H12 . . 117.8 ?
C11 C12 H12 . . 117.8 ?
C13 C13 C14 2_767 . 124.7(16) ?
C13 C13 H13 2_767 . 117.5 ?
C14 C13 H13 . . 117.6 ?
N17 C14 C15 2_667 . 64.6(10) ?
N17 C14 C18 2_667 . 52.3(10) ?
C15 C14 C18 . . 116.2(10) ?
N17 C14 C13 2_667 . 160.3(17) ?
C15 C14 C13 . . 126.9(13) ?
C18 C14 C13 . . 116.2(11) ?
C16 C15 C14 . . 115.2(10) ?
C16 C15 N17 . 2_667 58.1(6) ?
C14 C15 N17 . 2_667 57.2(8) ?
C16 C15 H15 . . 121.9 ?
C14 C15 H15 . . 122.8 ?
N17 C15 H15 2_667 . 179.9 ?
C16 C15 H . 2_667 44.9(10) ?
C14 C15 H . 2_667 157.2(16) ?
N17 C15 H 2_667 2_667 102.3(13) ?
H15 C15 H . 2_667 77.6 ?
C18 C16 N17 2_667 . 53.2(10) ?
C18 C16 C15 2_667 . 172.4(16) ?
N17 C16 C15 . . 129.2(11) ?
C18 C16 N17 2_667 2_667 116.9(11) ?
N17 C16 N17 . 2_667 64.9(11) ?
C15 C16 N17 . 2_667 64.5(9) ?
C18 C16 H16 2_667 . 62.0 ?
N17 C16 H16 . . 114.6 ?
C15 C16 H16 . . 116.1 ?
N17 C16 H16 2_667 . 176.3 ?
C18 C16 H 2_667 2_667 125.1(15) ?
N17 C16 H . 2_667 168(3) ?
C15 C16 H . 2_667 54.4(13) ?
N17 C16 H 2_667 2_667 118.0(18) ?
H16 C16 H . 2_667 63.3 ?
C18 N17 C14 2_667 2_667 65.8(8) ?
C18 N17 C16 2_667 . 63.3(7) ?
C14 N17 C16 2_667 . 128.9(12) ?
C18 N17 C16 2_667 2_667 168(3) ?
C14 N17 C16 2_667 2_667 115.6(11) ?
C16 N17 C16 . 2_667 115.1(11) ?
C18 N17 C15 2_667 2_667 123.2(12) ?
C14 N17 C15 2_667 2_667 58.2(7) ?
C16 N17 C15 . 2_667 172.1(15) ?
C16 N17 C15 2_667 2_667 57.5(7) ?
C18 N17 N17 2_667 2_667 120.1(14) ?
C14 N17 N17 2_667 2_667 171(3) ?
C16 N17 N17 . 2_667 58.0(7) ?
C16 N17 N17 2_667 2_667 57.1(7) ?
C15 N17 N17 2_667 2_667 114.5(11) ?
N17 C18 C16 2_667 2_667 63.5(7) ?
N17 C18 C14 2_667 . 61.9(9) ?
C16 C18 C14 2_667 . 125.2(12) ?
N17 C18 H18 2_667 . 176.4 ?
C16 C18 H18 2_667 . 117.6 ?
C14 C18 H18 . . 117.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu1 . 2.6891(9) ?
I1 Cu1 2_676 2.8072(11) ?
Cu1 N1 . 1.996(4) ?
Cu1 N2 . 2.000(4) ?
N1 C1 . 1.326(7) ?
N1 C5 . 1.333(6) ?
N2 C8 . 1.311(7) ?
N2 C12 . 1.322(6) ?
C1 C2 . 1.367(7) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.375(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.376(8) ?
C3 C6 . 1.475(7) ?
C4 C5 . 1.383(7) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C6 2_766 1.314(10) ?
C6 H6 . 0.9300 ?
C7 C7 2_577 1.297(9) ?
C7 C10 . 1.466(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.370(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.370(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.368(7) ?
C11 C12 . 1.374(6) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C13 2_767 1.300(10) ?
C13 C14 . 1.437(9) ?
C13 H13 . 0.9609 ?
C14 N17 2_667 1.348(15) ?
C14 C15 . 1.363(9) ?
C14 C18 . 1.394(9) ?
C15 C16 . 1.353(9) ?
C15 N17 2_667 1.45(2) ?
C15 H15 . 0.9607 ?
C15 H 2_667 1.11(2) ?
C16 C18 2_667 1.348(9) ?
C16 N17 . 1.350(9) ?
C16 N17 2_667 1.362(9) ?
C16 H16 . 0.9608 ?
C16 H 2_667 0.967(18) ?
N17 C18 2_667 1.21(2) ?
N17 N17 2_667 1.45(2) ?
C18 H18 . 0.9607 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . 1.2(10) ?
Cu1 N1 C1 C2 . . . . -178.1(5) ?
N1 C1 C2 C3 . . . . 1.1(11) ?
C1 C2 C3 C4 . . . . -2.4(9) ?
C1 C2 C3 C6 . . . . 178.5(6) ?
C2 C3 C4 C5 . . . . 1.4(10) ?
C6 C3 C4 C5 . . . . -179.5(6) ?
C1 N1 C5 C4 . . . . -2.3(10) ?
Cu1 N1 C5 C4 . . . . 177.0(5) ?
C3 C4 C5 N1 . . . . 1.0(11) ?
C2 C3 C6 C6 . . . 2_766 -172.0(8) ?
C4 C3 C6 C6 . . . 2_766 8.9(12) ?
C12 N2 C8 C9 . . . . -2.1(11) ?
Cu1 N2 C8 C9 . . . . 169.2(6) ?
N2 C8 C9 C10 . . . . 0.4(13) ?
C8 C9 C10 C11 . . . . 0.9(11) ?
C8 C9 C10 C7 . . . . -179.2(7) ?
C7 C7 C10 C11 2_577 . . . 1.9(12) ?
C7 C7 C10 C9 2_577 . . . -178.0(8) ?
C9 C10 C11 C12 . . . . -0.5(9) ?
C7 C10 C11 C12 . . . . 179.6(6) ?
C8 N2 C12 C11 . . . . 2.6(10) ?
Cu1 N2 C12 C11 . . . . -169.2(5) ?
C10 C11 C12 N2 . . . . -1.3(10) ?
C13 C13 C14 N17 2_767 . . 2_667 -163(4) ?
C13 C13 C14 C15 2_767 . . . -43(5) ?
C13 C13 C14 C18 2_767 . . . 147(3) ?
N17 C14 C15 C16 2_667 . . . -2.9(18) ?
C18 C14 C15 C16 . . . . 5.8(16) ?
C13 C14 C15 C16 . . . . -164.1(18) ?
C18 C14 C15 N17 . . . 2_667 8.7(18) ?
C13 C14 C15 N17 . . . 2_667 -161(2) ?
C14 C15 C16 N17 . . . . -1(2) ?
N17 C15 C16 N17 2_667 . . . -4(3) ?
C14 C15 C16 N17 . . . 2_667 2.9(18) ?
C15 C16 N17 C18 . . . 2_667 171(2) ?
N17 C16 N17 C18 2_667 . . 2_667 167(3) ?
C18 C16 N17 C14 2_667 . . 2_667 6(2) ?
C15 C16 N17 C14 . . . 2_667 177(2) ?
N17 C16 N17 C14 2_667 . . 2_667 173(5) ?
C18 C16 N17 C16 2_667 . . 2_667 -167(3) ?
C15 C16 N17 C16 . . . 2_667 4(3) ?
N17 C16 N17 C16 2_667 . . 2_667 0.0010(10) ?
C18 C16 N17 N17 2_667 . . 2_667 -167(3) ?
C15 C16 N17 N17 . . . 2_667 4(3) ?
C15 C14 C18 N17 . . . 2_667 -10(2) ?
C13 C14 C18 N17 . . . 2_667 161(2) ?
N17 C14 C18 C16 2_667 . . 2_667 -5(2) ?
C15 C14 C18 C16 . . . 2_667 -15(3) ?
C13 C14 C18 C16 . . . 2_667 156(2) ?

_cod_database_fobs_code 1558666
