(Acetato-κ<i>O</i>)(2-bromo-6-{[3-(dimethylazaniumyl)propylimino-κ<i>N</i>]methyl}phenolato-κ<i>O</i>)(thiocyanato-κ<i>N</i>)zinc
Han, Cheng-Li; Acta Crystallographica Section E 68 (2012) m677–; doi:10.1107/S1600536812017564

data_2234814
_publ_section_title
;
 (Acetato-\k<i>O</i>)(2-bromo-6-{[3-(dimethylazaniumyl)propylimino-\k<i>N</i>]methyl}phenolato-\k<i>O</i>)(thiocyanato-\k<i>N</i>)zinc
;
_journal_coeditor_code           SU2407
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m677
_journal_paper_doi               10.1107/S1600536812017564
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C2 H3 O2) (N C S) (C12 H17 Br N2 O)]'
_chemical_formula_sum            'C15 H20 Br N3 O3 S Zn'
_chemical_formula_weight         467.68
_chemical_name_systematic
;
(Acetato-\k<i>O</i>)(2-bromo-6-{[3-(dimethylazaniumyl)propylimino-
\k<i>N</i>]methyl}phenolato-\k<i>O</i>)(thiocyanato-\k<i>N</i>)zinc
;
_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                66.299(2)
_cell_angle_beta                 79.891(2)
_cell_angle_gamma                88.122(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3091(6)
_cell_length_b                   10.2687(6)
_cell_length_c                   11.8353(7)
_cell_measurement_reflns_used    5991
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     1018.96(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 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  0.1294
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9684
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.284
_exptl_absorpt_correction_T_max  0.6386
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0724
_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^)+(0.0811P)^2^+2.5468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                3021
_reflns_number_total             3720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2407.cif
_cod_data_source_block           I
_cod_database_code               2234814
_cod_database_fobs_code          2234814