Bromido(quinolin-8-ol-κ^2^<i>N</i>,<i>O</i>)(quinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)zinc(II) methanol monosolvate
Najafi, Ezzatollah; Amini, Mostafa M.; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1278–; doi:10.1107/S160053681003672X

data_2227238
_publ_section_title
;
 Bromido(quinolin-8-ol-\k^2^<i>N</i>,<i>O</i>)(quinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zinc(II)
 methanol monosolvate
;
_journal_coeditor_code           BT5356
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1278
_journal_paper_doi               10.1107/S160053681003672X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Br (C9 H6 N O) (C9 H7 N O)], C H4 O'
_chemical_formula_moiety         'C18 H13 Br N2 O2 Zn, C H4 O'
_chemical_formula_sum            'C19 H17 Br N2 O3 Zn'
_chemical_formula_weight         466.63
_chemical_name_systematic
;
Bromido(quinolin-8-ol-\k^2^<i>N</i>,<i>O</i>)(quinolin-8-olato-
\k^2^<i>N</i>,<i>O</i>)zinc(II) methanol 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                97.2410(10)
_cell_angle_beta                 99.2090(10)
_cell_angle_gamma                109.4700(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4485(7)
_cell_length_b                   8.6968(7)
_cell_length_c                   13.1868(10)
_cell_measurement_reflns_used    3867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     884.81(12)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8392
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_T_max  0.7106
_exptl_absorpt_correction_T_min  0.4058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.846
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0457P)^2^+1.9422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                3354
_reflns_number_total             4022
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5356.cif
_cod_data_source_block           I
_cod_database_code               2227238
_cod_database_fobs_code          2227238