8-Hydroxy-2-methylquinolinium dibromido(2-methylquinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)zincate(II) methanol monosolvate
Najafi, Ezzatollah; Amini, Mostafa M.; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1276–; doi:10.1107/S1600536810036706

data_2227236
_publ_section_title
;
 8-Hydroxy-2-methylquinolinium
 dibromido(2-methylquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zincate(II)
 methanol monosolvate
;
_journal_coeditor_code           BT5354
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1276
_journal_paper_doi               10.1107/S1600536810036706
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C10 H10 N O) [Zn Br2 (C10 H8 N O)], C H4 O'
_chemical_formula_moiety         'C10 H10 N O +, C10 H8 Br2 N O Zn -, C H4 O'
_chemical_formula_sum            'C21 H22 Br2 N2 O3 Zn'
_chemical_formula_weight         575.60
_chemical_name_systematic
;
8-Hydroxy-2-methylquinolinium
dibromido(2-methylquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zincate(II)
methanol monosolvate
;
_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                 105.8150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9704(8)
_cell_length_b                   13.9954(11)
_cell_length_c                   15.8815(12)
_cell_measurement_reflns_used    6099
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.6
_cell_volume                     2132.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19908
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  0.3723
_exptl_absorpt_correction_T_min  0.2775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          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^)+(0.0224P)^2^+0.8543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                4044
_reflns_number_total             4889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5354.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227236
_cod_database_fobs_code          2227236