Dibromido{2,4-dichloro-6-[3-(dimethylammonio)propyliminomethyl]phenolato}zinc(II)
Wang, Li-Hua; Li, Li-Zhong; Acta Crystallographica Section E 63 (2007) m1217–m1219; doi:10.1107/S1600536807014201

data_2213122
_publ_section_title
Dibromido{2,4-dichloro-6-[3-(dimethylammonio)propyliminomethyl]phenolato}zinc(II)
_journal_coeditor_code           BH2090
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1217
_journal_page_last               m1219
_journal_paper_doi               10.1107/S1600536807014201
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn Br2 (C12 H16 Cl2 N2 O)]'
_chemical_formula_moiety         'C12 H16 Br2 Cl2 N2 O Zn'
_chemical_formula_sum            'C12 H16 Br2 Cl2 N2 O Zn'
_chemical_formula_weight         500.36
_chemical_name_systematic
;
Dibromido{2,4-dichloro-6-[3-
(dimethylammonio)propyliminomethyl]phenolato}zinc(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.2350(10)
_cell_length_b                   14.573(2)
_cell_length_c                   29.099(3)
_cell_measurement_reflns_used    4408
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.7
_cell_volume                     3492.1(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            27938
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.285
_exptl_absorpt_correction_T_max  0.268
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0315P)^2^+13.4509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                2737
_reflns_number_total             4017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2090.cif
_cod_data_source_block           I
_cod_database_code               2213122
_cod_database_fobs_code          2213122