#------------------------------------------------------------------------------
#$Date: 2018-10-25 05:49:33 +0300 (Thu, 25 Oct 2018) $
#$Revision: 211631 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/13/2021318.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_2021318
loop_
_publ_author_name
'Potočňák, Ivan'
'Bukrynov, Oleksandr'
'Ráczová, Katarína'
'Čižmár, Erik'
'Vitushkina, Svitlana'
'Váhovská, Lucia'
'Dušek, Michal'
'Štarha, Pavel'
_publ_section_title
;
 Low-dimensional compounds containing cyanido groups. Part XXXV.
 Structure, spectral, thermal and magnetic properties of a binuclear
 CuII--biquinoline complex with bridging and terminal dicyanamide
 ligands
;
_journal_coeditor_code           OV3118
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961801375X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu2 (C2 N3)4 (C18 H12 N2)2]'
_chemical_formula_moiety         'C44 H24 Cu2 N16'
_chemical_formula_sum            'C44 H24 Cu2 N16'
_chemical_formula_weight         903.87
_chemical_name_systematic
Bis(μ-dicyanamido-κ²N¹:N⁵)bis[(2,2'-biquinoline-κ²N,N')(dicyanamido-κN¹)copper(II)]
_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                88.441(4)
_cell_angle_beta                 71.611(5)
_cell_angle_gamma                81.106(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5158(5)
_cell_length_b                   9.6393(4)
_cell_length_c                   11.0824(7)
_cell_measurement_reflns_used    7968
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.1100
_cell_measurement_theta_min      4.2510
_cell_volume                     952.78(9)
_computing_cell_refinement       'CrysAlis PRO (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlis PRO (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlis PRO (Rigaku OD, 2017)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Rigaku Xcalibur AtlasS2 Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14202
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.424
_diffrn_reflns_theta_min         3.361
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       prism
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0404
_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)+(0.0438P)²+0.8125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                4219
_reflns_number_total             4642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3118sup1.cif
_cod_data_source_block           I
_cod_database_code               2021318
_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_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
Cu Cu1 0.30516(3) 0.25748(2) 0.24715(2) 0.01807(9) Uani d 1
N N10 0.11429(19) 0.39324(17) 0.27427(16) 0.0183(3) Uani d 1
N N20 0.15998(18) 0.18501(17) 0.42799(15) 0.0181(3) Uani d 1
N N2 0.5031(2) 0.1424(2) 0.18965(17) 0.0258(4) Uani d 1
N N3 0.7546(2) -0.1474(2) -0.12686(17) 0.0262(4) Uani d 1
N N1 0.7337(2) 0.0036(2) 0.05344(18) 0.0263(4) Uani d 1
N N5 0.3950(2) 0.4106(2) 0.3069(2) 0.0322(4) Uani d 1
C C21 0.0269(2) 0.2656(2) 0.46555(18) 0.0189(4) Uani d 1
C C11 -0.0001(2) 0.3787(2) 0.37726(18) 0.0189(4) Uani d 1
C C2 0.6072(2) 0.0757(2) 0.12148(19) 0.0202(4) Uani d 1
C C3 0.7361(2) -0.0747(2) -0.04102(19) 0.0201(4) Uani d 1
C C22 0.1892(2) 0.0761(2) 0.50342(19) 0.0202(4) Uani d 1
C C12 0.0987(2) 0.4946(2) 0.18738(19) 0.0215(4) Uani d 1
C C27 0.0820(2) 0.0500(2) 0.62095(19) 0.0232(4) Uani d 1
C C19 -0.1403(2) 0.4656(2) 0.4009(2) 0.0261(4) Uani d 1
H H19 -0.2208 0.4539 0.4753 0.031 Uiso calc 1
C C23 0.3281(2) -0.0141(2) 0.4617(2) 0.0253(4) Uani d 1
H H23 0.4002 0.0018 0.3831 0.030 Uiso calc 1
C C29 -0.0855(2) 0.2457(2) 0.58108(19) 0.0239(4) Uani d 1
H H29 -0.1794 0.3057 0.6048 0.029 Uiso calc 1
C C5 0.4456(2) 0.5057(3) 0.2812(2) 0.0321(5) Uani d 1
C C18 -0.1592(3) 0.5664(2) 0.3162(2) 0.0290(5) Uani d 1
H H18 -0.2535 0.6246 0.3313 0.035 Uiso calc 1
C C28 -0.0571(3) 0.1391(2) 0.6580(2) 0.0270(5) Uani d 1
H H28 -0.1309 0.1251 0.7363 0.032 Uiso calc 1
C C25 0.2529(3) -0.1502(3) 0.6520(2) 0.0312(5) Uani d 1
H H25 0.2758 -0.2272 0.7015 0.037 Uiso calc 1
C C17 -0.0394(3) 0.5846(2) 0.2065(2) 0.0253(4) Uani d 1
C C24 0.3588(3) -0.1248(2) 0.5349(2) 0.0292(5) Uani d 1
H H24 0.4524 -0.1849 0.5064 0.035 Uiso calc 1
C C26 0.1182(3) -0.0651(3) 0.6943(2) 0.0301(5) Uani d 1
H H26 0.0479 -0.0828 0.7735 0.036 Uiso calc 1
C C13 0.2216(3) 0.5100(2) 0.0788(2) 0.0288(5) Uani d 1
H H13 0.3139 0.4485 0.0640 0.035 Uiso calc 1
C C14 0.2069(3) 0.6144(3) -0.0051(2) 0.0380(6) Uani d 1
H H14 0.2902 0.6259 -0.0773 0.046 Uiso calc 1
N N6 0.4470(3) 0.8162(3) 0.1354(3) 0.0546(7) Uani d 1
C C16 -0.0506(3) 0.6896(3) 0.1163(3) 0.0368(6) Uani d 1
H H16 -0.1430 0.7498 0.1274 0.044 Uiso calc 1
C C6 0.4737(3) 0.7222(3) 0.1928(3) 0.0401(6) Uani d 1
C C15 0.0702(3) 0.7045(3) 0.0143(3) 0.0425(6) Uani d 1
H H15 0.0623 0.7764 -0.0445 0.051 Uiso calc 1
N N4 0.5117(4) 0.6184(3) 0.2628(4) 0.0712(10) Uani d 1
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'
N N 0.0061 0.0033 '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'
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
N2 Cu1 N3 . 2_655 88.16(7) y
N2 Cu1 N10 . . 169.15(7) y
N3 Cu1 N10 2_655 . 88.86(7) y
N2 Cu1 N5 . . 89.86(8) y
N3 Cu1 N5 2_655 . 157.78(9) y
N10 Cu1 N5 . . 88.96(7) y
N2 Cu1 N20 . . 112.45(7) y
N3 Cu1 N20 2_655 . 98.72(7) y
N10 Cu1 N20 . . 78.32(7) y
N5 Cu1 N20 . . 102.48(7) y
C11 N10 C12 . . 120.35(17) ?
C11 N10 Cu1 . . 117.64(13) ?
C12 N10 Cu1 . . 121.95(14) ?
C21 N20 C22 . . 118.59(17) ?
C21 N20 Cu1 . . 111.27(13) ?
C22 N20 Cu1 . . 130.12(13) ?
C2 N2 Cu1 . . 158.34(17) y
C3 N3 Cu1 . 2_655 156.25(17) y
C3 N1 C2 . . 119.41(18) y
C5 N5 Cu1 . . 145.8(2) y
N20 C21 C29 . . 122.89(19) ?
N20 C21 C11 . . 116.06(17) ?
C29 C21 C11 . . 121.05(18) ?
N10 C11 C19 . . 121.39(19) ?
N10 C11 C21 . . 116.58(17) ?
C19 C11 C21 . . 122.03(18) ?
N2 C2 N1 . . 173.1(2) y
N3 C3 N1 . . 172.7(2) y
N20 C22 C23 . . 119.08(18) ?
N20 C22 C27 . . 121.67(19) ?
C23 C22 C27 . . 119.24(19) ?
N10 C12 C13 . . 119.83(19) ?
N10 C12 C17 . . 120.56(19) ?
C13 C12 C17 . . 119.60(19) ?
C28 C27 C26 . . 123.0(2) ?
C28 C27 C22 . . 117.91(19) ?
C26 C27 C22 . . 119.1(2) ?
C18 C19 C11 . . 119.5(2) ?
C18 C19 H19 . . 120.2 ?
C11 C19 H19 . . 120.2 ?
C24 C23 C22 . . 120.0(2) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C28 C29 C21 . . 119.2(2) ?
C28 C29 H29 . . 120.4 ?
C21 C29 H29 . . 120.4 ?
N5 C5 N4 . . 173.0(3) y
C19 C18 C17 . . 120.2(2) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C29 C28 C27 . . 119.77(19) ?
C29 C28 H28 . . 120.1 ?
C27 C28 H28 . . 120.1 ?
C26 C25 C24 . . 120.4(2) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C18 C17 C12 . . 117.95(19) ?
C18 C17 C16 . . 123.0(2) ?
C12 C17 C16 . . 119.0(2) ?
C23 C24 C25 . . 120.8(2) ?
C23 C24 H24 . . 119.6 ?
C25 C24 H24 . . 119.6 ?
C25 C26 C27 . . 120.5(2) ?
C25 C26 H26 . . 119.8 ?
C27 C26 H26 . . 119.8 ?
C14 C13 C12 . . 119.6(2) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C15 . . 120.9(2) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C15 C16 C17 . . 120.3(2) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
N6 C6 N4 . . 175.4(3) y
C16 C15 C14 . . 120.6(2) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C5 N4 C6 . . 120.9(3) y
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
Cu1 N2 . 1.9546(18) y
Cu1 N3 2_655 1.9919(18) y
Cu1 N10 . 2.0109(17) y
Cu1 N5 . 2.036(2) y
Cu1 N20 . 2.2111(16) y
N10 C11 . 1.327(3) ?
N10 C12 . 1.378(3) ?
N20 C21 . 1.327(3) ?
N20 C22 . 1.374(3) ?
N2 C2 . 1.150(3) y
N3 C3 . 1.149(3) y
N3 Cu1 2_655 1.9919(18) ?
N1 C3 . 1.299(3) y
N1 C2 . 1.303(3) y
N5 C5 . 1.091(3) y
C21 C29 . 1.416(3) ?
C21 C11 . 1.492(3) ?
C11 C19 . 1.412(3) ?
C22 C23 . 1.413(3) ?
C22 C27 . 1.423(3) ?
C12 C13 . 1.412(3) ?
C12 C17 . 1.416(3) ?
C27 C28 . 1.408(3) ?
C27 C26 . 1.422(3) ?
C19 C18 . 1.364(3) ?
C19 H19 . 0.9500 ?
C23 C24 . 1.374(3) ?
C23 H23 . 0.9500 ?
C29 C28 . 1.367(3) ?
C29 H29 . 0.9500 ?
C5 N4 . 1.316(4) y
C18 C17 . 1.408(3) ?
C18 H18 . 0.9500 ?
C28 H28 . 0.9500 ?
C25 C26 . 1.361(4) ?
C25 C24 . 1.411(3) ?
C25 H25 . 0.9500 ?
C17 C16 . 1.419(3) ?
C24 H24 . 0.9500 ?
C26 H26 . 0.9500 ?
C13 C14 . 1.373(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.406(4) ?
C14 H14 . 0.9500 ?
N6 C6 . 1.135(4) y
C16 C15 . 1.357(4) ?
C16 H16 . 0.9500 ?
C6 N4 . 1.326(4) y
C15 H15 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C23 H23 N2 0.95 2.51 3.391(3) 153.7

_cod_database_fobs_code 2021318
