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_2243289
_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          '[Cd I2 (C36 H40 N6)]'
_chemical_formula_moiety         'C36 H40 Cd I2 N6'
_chemical_formula_sum            'C36 H40 Cd I2 N6'
_chemical_formula_weight         922.94
_chemical_name_systematic
Diiodido{<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^}cadmium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 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                 110.871(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8370(7)
_cell_length_b                   20.1241(14)
_cell_length_c                   15.2568(9)
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_cell_measurement_temperature    223(2)
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_cell_volume                     3682.7(4)
_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)
;
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Mercury (Macrae <i>et al.</i>,  2008)
;
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SHELXL-2018/3 (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
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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 0.999
_diffrn_measured_fraction_theta_max 0.992
_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
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_diffrn_reflns_av_unetI/netI     0.0295
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14308
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.919
_diffrn_reflns_theta_min         1.977
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       rod
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.879
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0409P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                2549
_reflns_number_total             3566
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
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