Bis(10-methoxybenzo[<i>h</i>]quinolinium) tetrachloridozinc
Dong, Zhenming; Liu, Bo; Acta Crystallographica Section E 68 (2012) m131–; doi:10.1107/S1600536811055462

data_2233505
_publ_section_title
;
 Bis(10-methoxybenzo[<i>h</i>]quinolinium) tetrachloridozinc
;
_journal_coeditor_code           HY2499
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m131
_journal_paper_doi               10.1107/S1600536811055462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C14 H12 N O)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C14 H12 N O +), Cl4 Zn 2-'
_chemical_formula_sum            'C28 H24 Cl4 N2 O2 Zn'
_chemical_formula_weight         627.66
_chemical_name_systematic
;
Bis(10-methoxybenzo[<i>h</i>]quinolinium) tetrachloridozinc
;
_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                91.810(3)
_cell_angle_beta                 92.508(3)
_cell_angle_gamma                114.967(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3846(15)
_cell_length_b                   9.6352(18)
_cell_length_c                   18.348(3)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.23
_cell_volume                     1340.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5013
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.846
_refine_ls_extinction_coef       0.027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+1.3115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                3432
_reflns_number_total             4177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2499.cif
_cod_data_source_block           I
_cod_database_code               2233505
_cod_database_fobs_code          2233505