Crystal structure of dichloro(N-ethyl-N'-(1-pyridin-2-yl-methylidene) ethane-1,2-diamino)zinc(II), Zn(C~10~H~15~N~3~)Cl~2~
Wang, Ying-Zhen; Li, Lan-Lan; Su, Yong-Qing; Li, Cong; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 329–330; doi:

data_8102165
_publ_section_title
;
Crystal structure of dichloro(N-ethyl-N'-(1-pyridin-2-yl-methylidene)
ethane-1,2-diamino)zinc(II), Zn(C~10~H~15~N~3~)Cl~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              329
_journal_page_last               330
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     Zn(C10H15N3)Cl2
_chemical_formula_sum            'C10 H15 Cl2 N3 Zn'
_chemical_formula_weight         313.52
_chemical_name_systematic
' dichloro[N-ethyl-N'-(1-pyridin-2-yl-methylidene)ethane-1,2-diamino)zinc(II)'
_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                111.330(10)
_cell_angle_beta                 95.85(2)
_cell_angle_gamma                104.70(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3040(10)
_cell_length_b                   8.4650(10)
_cell_length_c                   10.852(2)
_cell_measurement_reflns_used    1872
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.53
_cell_volume                     671.2(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3806
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.8433
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                2253
_reflns_number_total             2883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2068.cff
_cod_data_source_block           s
_cod_original_cell_volume        671.15(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102165