A Cu^II^ complex with an carbamoylcyanonitrosomethanide ligand formed <i>in situ</i> by the nucleophilic addition of water to dicyanonitrosomethanide: structure, spectral and magnetic properties
Potočňák, Ivan; Bukrynov, Oleksandr; Kliuikov, Andrii; Čižmár, Erik; Vitushkina, Svitlana; Váhovská, Lucia; Dušek, Michal; Acta Crystallographica Section C 74 (2018) 584–589; doi:10.1107/S2053229618005697

data_2021089
_publ_section_title
;
 A Cu^II^ complex with an carbamoylcyanonitrosomethanide ligand formed
 <i>in situ</i> by the nucleophilic addition of water to
 dicyanonitrosomethanide: structure, spectral and magnetic properties
;
_journal_coeditor_code           SK3686
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              584
_journal_page_last               589
_journal_paper_doi               10.1107/S2053229618005697
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu (C3 H2 N3 O2) Cl (C18 H12 N2)], C2 H3 N'
_chemical_formula_moiety         'C21 H14 Cl Cu N5 O2, C2 H3 N'
_chemical_formula_sum            'C23 H17 Cl N6 O2'
_chemical_formula_weight         508.42
_chemical_name_systematic
;
(2,2'-Biquinoline-\k^2^<i>N</i>,<i>N</i>')(carbamoylcyanonitrosomethanide-\
\k^2^<i>N</i>,<i>O</i>)chloridocopper(II) acetonitrile monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.4680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.82030(10)
_cell_length_b                   9.12760(10)
_cell_length_c                   21.15750(10)
_cell_measurement_reflns_used    21847
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67.6560
_cell_measurement_theta_min      4.2330
_cell_volume                     2244.71(3)
_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_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) in <i>WinGX</i> (Farrugia, 2012)
;
_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 0.998
_diffrn_measurement_device_type  'Rigaku Xcalibur AtlasS2 Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40629
_diffrn_reflns_theta_full        67.586
_diffrn_reflns_theta_max         67.586
_diffrn_reflns_theta_min         3.803
_exptl_absorpt_coefficient_mu    2.750
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2017), based on expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+1.4117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                3765
_reflns_number_total             4034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3686sup1.cif
_cod_data_source_block           I
_cod_database_code               2021089
_shelx_hkl_checksum              61988
_shelx_res_checksum              84537
_cod_database_fobs_code 2021089