{(<i>E</i>)-2-Bromo-4-chloro-6-[3-(dimethylammonio)propyliminomethyl]phenolato}dichloridozinc(II)
Ye, Li-Juan; You, Zhonglu; Acta Crystallographica Section E 64 (2008) m869–; doi:10.1107/S1600536808016255

data_2218820
_publ_section_title
{(<i>E</i>)-2-Bromo-4-chloro-6-[3-(dimethylammonio)propyliminomethyl]phenolato}dichloridozinc(II)
_journal_coeditor_code           SJ2511
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m869
_journal_paper_doi               10.1107/S1600536808016255
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Cl2 (C12 H16 Br Cl N2 O)]'
_chemical_formula_moiety         'C12 H16 Br Cl3 N2 O Zn'
_chemical_formula_sum            'C12 H16 Br Cl3 N2 O Zn'
_chemical_formula_weight         455.90
_chemical_name_systematic
;
{(E)-2-Bromo-4-chloro-6-[3-
(dimethylammonio)propyliminomethyl]phenolato}dichloridozinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.921(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.522(4)
_cell_length_b                   26.808(15)
_cell_length_c                   8.354(4)
_cell_measurement_reflns_used    1372
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.3
_cell_volume                     1684.4(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9470
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.302
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0506P)^2^+2.1641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                2283
_reflns_number_total             3633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2511.cif
_cod_data_source_block           I
_cod_original_cell_volume        1684.3(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218820
_cod_database_fobs_code          2218820