π‒π Stacking in bis(quinolinium) tetrachlorozincate dihydrate
Valdés Martínez, Jesús; Muñoz, Orneli; Toscano, Rubén A.; Acta Crystallographica Section E 61 (2005) m1590–m1592; doi:10.1107/S1600536805022506

data_2206458
_publ_section_title
;
 \p--\p Stacking in bis(quinolinium) tetrachlorozincate dihydrate
;
_journal_coeditor_code           HK6028
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1590
_journal_page_last               m1592
_journal_paper_doi               10.1107/S1600536805022506
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C9 H8 N)2 [Zn Cl4], 2H2 O'
_chemical_formula_moiety         '2C9 H8 N +, Cl4 Zn 2-, 2H2 O'
_chemical_formula_sum            'C18 H20 Cl4 N2 O2 Zn'
_chemical_formula_weight         503.53
_chemical_name_systematic
;
bis(quinolinium) tetrachlorozincate dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.352(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7991(9)
_cell_length_b                   10.0206(8)
_cell_length_c                   18.4230(10)
_cell_measurement_reflns_used    4637
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.82
_cell_measurement_theta_min      2.69
_cell_volume                     2135.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
;
MERCURY (Version 1.3; Bruno <i>et al.</i>, 2002) and PLATON (Spek,
2003)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14529
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXTL/PC; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0233P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                2469
_reflns_number_total             3867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206458
_cod_database_fobs_code          2206458