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_2242932
_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_formula_iupac          '[Cu4 (C42 H44 N8 O16)] , 2C H4 O'
_chemical_formula_moiety         'C42 H44 Cu4 N8 O16, 2(C H4 O)'
_chemical_formula_sum            'C44 H52 Cu4 N8 O18'
_chemical_formula_weight         1235.09
_chemical_name_systematic
;Hexa-\m-acetato-1:2\k^2^<i>O</i>:<i>O</i>';2:3\k^8^<i>O</i>:<i>O</i>';
3:4\k^2^<i>O</i>:<i>O</i>'-dimethanol-1\k<i>O</i>,2\k<i>O</i>-bis[<i>N</i>-(quinolin-8-yl)pyrazine-2-carboxamide]-1\k^3^<i>N</i>,<i>N</i>',<i>N</i>'';
4\k^3^<i>N</i>,<i>N</i>',<i>N</i>''-tetracopper(II) methanol disolvate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                98.352(9)
_cell_angle_beta                 93.668(10)
_cell_angle_gamma                103.578(9)
_cell_formula_units_Z            1
_cell_length_a                   8.1485(7)
_cell_length_b                   11.2132(9)
_cell_length_c                   14.2662(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.20
_cell_volume                     1247.11(19)
_computing_cell_refinement
;
CELL in <i>IPDS-I</i> (Stoe & Cie, 2004)
;
_computing_data_collection
;
EXPOSE in <i>IPDS-I</i> (Stoe & Cie, 2004)
;
_computing_data_reduction
;
INTEGRATE in <i>IPDS-I</i> (Stoe & Cie, 2004)
;
_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      153(2)
_diffrn_detector                 'image plate'
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device       '1 circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       '\f rotation'
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.919
_diffrn_reflns_theta_min         2.187
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0579P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                3906
_reflns_number_total             4499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2755sup1.cif
_cod_data_source_block           I
_cod_database_code               2242932
_cod_database_fobs_code          2242932
_shelx_hkl_checksum              48727
_shelx_res_checksum              41161