Dichlorido{<i>N</i>-[1-(pyrazin-2-yl)ethylidene-κ<i>N</i>^1^]ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>'}zinc
Liu, Jia-Cheng; Li, Meng; Mohammed Omer, Abedelwahed Saeed; Wei, Yun; Guo, Guo-Zhe; Acta Crystallographica Section E 67 (2011) m1555–; doi:10.1107/S1600536811042115

data_2232154
_publ_section_title
;
 Dichlorido{<i>N</i>-[1-(pyrazin-2-yl)ethylidene-\k<i>N</i>^1^]ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>'}zinc
;
_journal_coeditor_code           BH2386
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1555
_journal_paper_doi               10.1107/S1600536811042115
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Cl2 (C8 H12 N4)]'
_chemical_formula_moiety         'C8 H12 Cl2 N4 Zn'
_chemical_formula_sum            'C8 H12 Cl2 N4 Zn'
_chemical_formula_weight         300.49
_chemical_name_systematic
;
Dichlorido{<i>N</i>-[1-(pyrazin-2-yl)ethylidene-\k<i>N</i>^1^]ethane-1,2-
diamine-\k^2^<i>N</i>,<i>N</i>'}zinc
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.566(5)
_cell_angle_beta                 73.434(5)
_cell_angle_gamma                83.056(5)
_cell_formula_units_Z            2
_cell_length_a                   7.106(5)
_cell_length_b                   8.976(6)
_cell_length_c                   10.225(6)
_cell_measurement_reflns_used    1862
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.20
_cell_volume                     585.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4159
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  0.6455
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                1790
_reflns_number_total             2129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2386.cif
_cod_data_source_block           I
_cod_original_cell_volume        585.6(6)
_cod_database_code               2232154
_cod_database_fobs_code          2232154