Low-dimensional compounds containing cyanido groups. Part XXXV. Structure, spectral, thermal and magnetic properties of a binuclear Cu^II^–biquinoline complex with bridging and terminal dicyanamide ligands
Potočňák, Ivan; Bukrynov, Oleksandr; Ráczová, Katarína; Čižmár, Erik; Vitushkina, Svitlana; Váhovská, Lucia; Dušek, Michal; Štarha, Pavel; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S205322961801375X

data_2021318
_publ_section_title
;
 Low-dimensional compounds containing cyanido groups. Part XXXV.
 Structure, spectral, thermal and magnetic properties of a binuclear
 Cu^II^--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(\m-dicyanamido-\k^2^<i>N</i>^1^:<i>N</i>^5^)bis[(2,2'-biquinoline-\k^2^<i>N</i>,<i>N</i>')(dicyanamido-\k<i>N</i>^1^)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, 2015<i>a</i>)'
_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       '\w 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/[\s^2^(Fo^2^)+(0.0438P)^2^+0.8125P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            ov3118sup1.cif
_cod_data_source_block           I
_cod_database_code               2021318
_cod_database_fobs_code          2021318
_shelx_hkl_checksum              70333
_shelx_res_checksum              97066