Dibromido[<i>N</i>-propyl-<i>N</i>'-(2-pyridylmethylidene)ethane-1,2-diamine]zinc(II)
Zhu, Xue-Wen; Yang, Xu-Zhao; Acta Crystallographica Section E 64 (2008) m1094–m1095; doi:10.1107/S1600536808023660

data_2219173
_publ_section_title
Dibromido[<i>N</i>-propyl-<i>N</i>'-(2-pyridylmethylidene)ethane-1,2-diamine]zinc(II)
_journal_coeditor_code           SJ2523
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1094
_journal_page_last               m1095
_journal_paper_doi               10.1107/S1600536808023660
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Br2 (C11 H17 N3)]'
_chemical_formula_moiety         'C11 H17 Br2 N3 Zn'
_chemical_formula_sum            'C11 H17 Br2 N3 Zn'
_chemical_formula_weight         416.47
_chemical_name_systematic
;
Dibromido[<i>N</i>-propyl-<i>N</i>'-(2-pyridylmethylidene)ethane-1,2-
diamine]zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.562(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.252(4)
_cell_length_b                   12.249(5)
_cell_length_c                   14.726(6)
_cell_measurement_reflns_used    1994
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.2
_cell_volume                     1483.8(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12333
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.024
_exptl_absorpt_correction_T_max  0.2271
_exptl_absorpt_correction_T_min  0.2121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.797
_refine_ls_extinction_coef       0.0140(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                2167
_reflns_number_total             3378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2523.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219173
_cod_database_fobs_code          2219173