8-Hydroxy-2-methylquinolinium diiodido(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) m1277–; doi:10.1107/S1600536810036718

data_2227237
_publ_section_title
;
 8-Hydroxy-2-methylquinolinium
 diiodido(2-methylquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zincate(II)
 methanol monosolvate
;
_journal_coeditor_code           BT5355
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1277
_journal_paper_doi               10.1107/S1600536810036718
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C10 H10 N O) [Zn (C10 H8 N O) I2], C H4 O'
_chemical_formula_moiety         'C10 H10 N O +, C10 H8 I2 N O Zn -, C H4 O'
_chemical_formula_sum            'C21 H22 I2 N2 O3 Zn'
_chemical_formula_weight         669.58
_chemical_name_systematic
;
8-Hydroxy-2-methylquinolinium
diiodido(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                 106.3560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1745(6)
_cell_length_b                   14.6292(9)
_cell_length_c                   16.5321(10)
_cell_measurement_reflns_used    6864
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.5
_cell_volume                     2361.1(2)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21863
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.678
_exptl_absorpt_correction_T_max  0.6084
_exptl_absorpt_correction_T_min  0.3592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Triangular block'
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0511
_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^)+(0.0352P)^2^+2.9232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                4049
_reflns_number_total             5404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5355.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227237
_cod_database_fobs_code          2227237