8-Hydroxy-2-methylquinolinium dibromido(2-methylquinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)zincate acetonitrile monosolvate
Najafi, Ezzatollah; Amini, Mostafa M.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m1281–; doi:10.1107/S160053681103234X

data_2231604
_publ_section_title
;
 8-Hydroxy-2-methylquinolinium
 dibromido(2-methylquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zincate
 acetonitrile monosolvate
;
_journal_coeditor_code           LH5306
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1281
_journal_paper_doi               10.1107/S160053681103234X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C10 H10 N O) [Zn Br2 (C10 H8 N O)], C2 H3 N'
_chemical_formula_moiety         'C10 H10 N O +, C10 H8 Br2 N O Zn -, C2 H3 N'
_chemical_formula_sum            'C22 H21 Br2 N3 O2 Zn'
_chemical_formula_weight         584.61
_chemical_name_systematic
;
8-Hydroxy-2-methylquinolinium
dibromido(2-methylquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zincate
acetonitrile monosolvate
;
_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                86.159(4)
_cell_angle_beta                 80.775(4)
_cell_angle_gamma                85.098(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1870(3)
_cell_length_b                   9.7795(5)
_cell_length_c                   16.2520(7)
_cell_measurement_reflns_used    4618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.38
_cell_volume                     1121.73(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_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_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8710
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.680
_exptl_absorpt_correction_T_max  0.5403
_exptl_absorpt_correction_T_min  0.3874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0183P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                4197
_reflns_number_total             4970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5306.cif
_cod_data_source_block           I
_cod_database_code               2231604
_cod_database_fobs_code          2231604