Bis(6-methoxy-1-methyl-2,3,4,9-tetrahydro-1<i>H</i>-β-carbolin-2-ium) tetrachloridozincate(II) dihydrate
Goh, Teik Beng; Mordi, Mohd Nizam; Mansor, Sharif Mahsufi; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) m464–m465; doi:10.1107/S1600536812011130

data_2234282
_publ_section_title
;
 Bis(6-methoxy-1-methyl-2,3,4,9-tetrahydro-1<i>H</i>-\b-carbolin-2-ium)
 tetrachloridozincate(II) dihydrate
;
_journal_coeditor_code           IS5085
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m464
_journal_page_last               m465
_journal_paper_doi               10.1107/S1600536812011130
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C13 H17 N2 O)2 [Zn Cl4], 2H2 O'
_chemical_formula_moiety         '2(C13 H17 N2 O +), Cl4 Zn 2-, 2(H2 O)'
_chemical_formula_sum            'C26 H38 Cl4 N4 O4 Zn'
_chemical_formula_weight         677.77
_chemical_name_systematic
;
Bis(6-methoxy-1-methyl-2,3,4,9-tetrahydro-1<i>H</i>-\b-carbolin-2-ium)
tetrachloridozincate(II) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.5160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.33190(10)
_cell_length_b                   18.5135(3)
_cell_length_c                   22.0578(3)
_cell_measurement_reflns_used    6348
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.39
_cell_volume                     2993.06(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33557
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.8758
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         8753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0340P)^2^+2.4492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                6404
_reflns_number_total             8753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5085.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234282
_cod_database_fobs_code          2234282