Dibromidobis(1-ethyl-2,6-dimethylpyridinium-4-olate-κ<i>O</i>)zinc(II)
Thenmozhi, M.; Philominal, A.; Dhanuskodi, S.; Ponnuswamy, M. N.; Acta Crystallographica Section E 67 (2011) m103–m104; doi:10.1107/S1600536810052190

data_2228876
_publ_section_title
;
 Dibromidobis(1-ethyl-2,6-dimethylpyridinium-4-olate-\k<i>O</i>)zinc(II)
;
_journal_coeditor_code           SJ5050
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m103
_journal_page_last               m104
_journal_paper_doi               10.1107/S1600536810052190
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Br2 (C9 H13 N O)2]'
_chemical_formula_moiety         'C18 H26 Br2 N2 O2 Zn'
_chemical_formula_sum            'C18 H26 Br2 N2 O2 Zn'
_chemical_formula_weight         527.60
_chemical_name_systematic
;
Dibromidobis(1-ethyl-2,6-dimethylpyridinium-4-olate-\k<i>O</i>)zinc(II)
;
_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                93.131(6)
_cell_angle_beta                 97.871(7)
_cell_angle_gamma                90.210(8)
_cell_formula_units_Z            2
_cell_length_a                   8.4620(10)
_cell_length_b                   8.5180(10)
_cell_length_c                   14.418(3)
_cell_measurement_reflns_used    16553
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.43
_cell_volume                     1027.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16553
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.095
_exptl_absorpt_correction_T_max  0.6041
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.952
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         16553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0512P)^2^+13.5867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                13614
_reflns_number_total             16553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1027.9(2)
_cod_database_code               2228876
_cod_database_fobs_code          2228876