Dibromido{2-morpholino-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}zinc(II)
Ding, Yan-Wei; Wang, Xiao-Ling; Ni, Li-Li; Acta Crystallographica Section E 67 (2011) m261–; doi:10.1107/S1600536811002753

data_2229249
_publ_section_title
;
 Dibromido{2-morpholino-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}zinc(II)
;
_journal_coeditor_code           SU2250
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m261
_journal_paper_doi               10.1107/S1600536811002753
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Br2 (C13 H19 N3 O)]'
_chemical_formula_moiety         'C13 H19 Br2 N3 O Zn'
_chemical_formula_sum            'C13 H19 Br2 N3 O Zn'
_chemical_formula_weight         458.50
_chemical_name_systematic
;
Dibromido{2-morpholino-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}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                 106.626(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.831(4)
_cell_length_b                   13.985(6)
_cell_length_c                   12.183(5)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.3
_cell_volume                     1605.0(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.1077
_diffrn_reflns_av_sigmaI/netI    0.1215
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12426
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.508
_exptl_absorpt_correction_T_max  0.2299
_exptl_absorpt_correction_T_min  0.2091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0584P)^2^+5.9893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                2159
_reflns_number_total             3411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2250.cif
_cod_data_source_block           I
_cod_original_cell_volume        1604.9(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229249
_cod_database_fobs_code          2229249