The crystal structures and Hirshfeld surface analyses of a cadmium(II) and a zinc(II) mononuclear complex of the new tetrakis-substituted pyrazine ligand <i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(<i>N</i>-methylaniline)
Tesouro Vallina, Ana; Stoeckli-Evans, Helen; Acta Crystallographica Section E 76 (2020) 410–416; doi:10.1107/S2056989020001644

data_2243290
_publ_section_title
;
 The crystal structures and Hirshfeld surface analyses of a cadmium(II)
 and a zinc(II) mononuclear complex of the new tetrakis-substituted
 pyrazine ligand
 <i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(<i>N</i>-methylaniline)
;
_journal_coeditor_code           XI2022
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              410
_journal_page_last               416
_journal_paper_doi               10.1107/S2056989020001644
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn Cl2 (C36 H40 N6)], 0.6C H2 Cl2'
_chemical_formula_moiety         'C36 H40 Cl2 N6 Zn, 0.6(C H2 Cl2)'
_chemical_formula_sum            'C36.6 H41.2 Cl3.2 N6 Zn'
_chemical_formula_weight         743.99
_chemical_name_systematic
'Dichorido{<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(<i>N</i>-methylaniline)-\k^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^}zinc(II) dichloromethane 0.6-solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                98.222(8)
_cell_angle_beta                 100.313(8)
_cell_angle_gamma                107.580(7)
_cell_formula_units_Z            2
_cell_length_a                   11.9196(8)
_cell_length_b                   12.1208(8)
_cell_length_c                   13.9190(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     1843.9(3)
_computing_cell_refinement
;
CELL in IPDS-I (Stoe & Cie, 2004)
;
_computing_data_collection
;
EXPOSE in IPDS-I (Stoe & Cie, 2004)
;
_computing_data_reduction
;
INTEGRATE in IPDS-I (Stoe & Cie, 2004)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL-2018/3 (Sheldrick, 2015), PLATON (Spek, 2009) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'image plate'
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.927
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14512
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.910
_diffrn_reflns_theta_min         2.096
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       rod
_exptl_crystal_F_000             774.4
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3490
_reflns_number_total             6654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xi2022sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1843.9(2)
_cod_original_formula_sum        'C36.60 H41.20 Cl3.20 N6 Zn'
_cod_database_code               2243290
_shelx_hkl_checksum              8266
_shelx_res_checksum              7397
_cod_database_fobs_code 2243290