Bis(7-methoxy-1-methyl-4,9-dihydro-3<i>H</i>-β-carbolinium) tetrachloridozincate
Kadirova, Zukhra Ch.; Chepulsky, Stanislav A.; Parpiev, Nusrat A.; Talipov, Samat A.; Sharipov, Khasan T.; Acta Crystallographica Section E 66 (2010) m473–; doi:10.1107/S1600536810010822

data_2225489
_publ_section_title
;
 Bis(7-methoxy-1-methyl-4,9-dihydro-3<i>H</i>-\b-carbolinium)
 tetrachloridozincate
;
_journal_coeditor_code           BV2139
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m473
_journal_paper_doi               10.1107/S1600536810010822
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C13 H15 N2 O)2 [Zn Cl4]'
_chemical_formula_sum            'C26 H30 Cl4 N4 O2 Zn'
_chemical_formula_weight         637.71
_chemical_name_common            'di(harmalinium) tetrachloridozincate'
_chemical_name_systematic
;
Bis(7-methoxy-1-methyl-4,9-dihydro-3<i>H</i>-\b-carbolinium)
tetrachloridozincate
;
_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                 107.0797(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2314(2)
_cell_length_b                   19.1274(2)
_cell_length_c                   13.5614(2)
_cell_measurement_reflns_used    4954
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.99
_cell_measurement_theta_min      4.12
_cell_volume                     2784.87(7)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       'heavy atom'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12418
_diffrn_reflns_theta_full        70.99
_diffrn_reflns_theta_max         70.99
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.014
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0588P)^2^+1.2361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                3724
_reflns_number_total             4954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2139.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225489
_cod_database_fobs_code          2225489