Crystal structure of dibromo(N-ethyl-N'-pyridinylmethyleneethane-1, 2-diamino)zinc(II), ZnBr~2~(C~10~H~15~N~3~)
Peng, San-Jun; Ping, Wei-Jun; Song, Liu-Bin; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 425–426; doi:

data_8102195
_publ_section_title
;
Crystal structure of dibromo(N-ethyl-N'-pyridinylmethyleneethane-1,
2-diamino)zinc(II), ZnBr~2~(C~10~H~15~N~3~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              425
_journal_page_last               426
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C10 H15 Br2 N3 Zn'
_chemical_formula_structural     '[ZnBr2(C10H15N3)]'
_chemical_formula_sum            'C10 H15 Br2 N3 Zn'
_chemical_formula_weight         402.44
_chemical_name_systematic
; 
dibromo(N-ethyl-N'-pyridinylmethyleneethane-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                111.791(3)
_cell_angle_beta                 96.397(2)
_cell_angle_gamma                106.341(3)
_cell_formula_units_Z            2
_cell_length_a                   8.446(3)
_cell_length_b                   8.561(3)
_cell_length_c                   11.258(3)
_cell_measurement_reflns_used    1701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.3
_cell_volume                     703.7(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3956
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    7.402
_exptl_absorpt_correction_T_max  0.3659
_exptl_absorpt_correction_T_min  0.2928
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0353P)^2^+0.3397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                2296
_reflns_number_total             2841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2121.cff
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102195