The crystal structures of the ligand <i>N</i>-(quinolin-8-yl)pyrazine-2-carboxamide and of a tetranuclear copper(II) complex
Cati, Dilovan S.; Stoeckli-Evans, Helen; Acta Crystallographica Section E 75 (2019) 755–761; doi:10.1107/S2056989019005450

data_2242931
_publ_section_title
;
 The crystal structures of the ligand
 <i>N</i>-(quinolin-8-yl)pyrazine-2-carboxamide and of a tetranuclear
 copper(II) complex
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              755
_journal_page_last               761
_journal_paper_doi               10.1107/S2056989019005450
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C14 H10 N4 O'
_chemical_formula_moiety         'C14 H10 N4 O'
_chemical_formula_sum            'C14 H10 N4 O'
_chemical_formula_weight         250.26
_chemical_name_systematic
;
<i>N</i>-(quinolin-8-yl)pyrazine-2-carboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.305(8)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   11.5047(9)
_cell_length_b                   23.410(3)
_cell_length_c                   13.4115(11)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      10.05
_cell_volume                     3500.1(6)
_computing_cell_refinement
;
STADI4  (Stoe & Cie, 1997)
;
_computing_data_collection
;
STADI4  (Stoe & Cie, 1997)
;
_computing_data_reduction
;
X-RED  (Stoe & Cie, 1997)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'scintillation counter'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'STOE-Siemens AED2, 4-circle'
_diffrn_measurement_method       '\w/\2q scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4090
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.489
_diffrn_reflns_theta_min         2.023
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.206
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL-2018/3; Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+4.6085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                2851
_reflns_number_total             4090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2755sup1.cif
_cod_data_source_block           HL1
_cod_original_cell_volume        3500.0(6)
_cod_database_code               2242931
_cod_database_fobs_code          2242931
_shelx_hkl_checksum              77505
_shelx_res_checksum              67552