(2-Methoxybenzyl)(2-methoxybenzylidene)azanium (2-methoxyphenyl)methanaminium tetrachloridozincate(II) monohydrate
El Glaoui, Meher; Jeanneau, Erwann; Zeller, Matthias; Lefebvre, Frederic; Ben Nasr, Cherif; Acta Crystallographica Section E 66 (2010) m791–; doi:10.1107/S1600536810021793

data_2226482
_publ_section_title
;
 (2-Methoxybenzyl)(2-methoxybenzylidene)azanium
 (2-methoxyphenyl)methanaminium tetrachloridozincate(II) monohydrate
;
_journal_coeditor_code           HB5489
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m791
_journal_paper_doi               10.1107/S1600536810021793
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C8 H12 N O) (C16 H18 N O2) [Zn Cl4], H2 O'
_chemical_formula_moiety
'C8 H12 N O +, C16 H18 N O2 +, Cl4 Zn 2-, H2 O'
_chemical_formula_sum            'C24 H32 Cl4 N2 O4 Zn'
_chemical_formula_weight         619.69
_chemical_name_systematic
;
(2-Methoxybenzyl)(2-methoxybenzylidene)azanium
(2-methoxyphenyl)methanaminium
tetrachloridozincate(II) monohydrate
;
_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                98.230(10)
_cell_angle_beta                 97.430(10)
_cell_angle_gamma                90.290(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0884(9)
_cell_length_b                   12.424(2)
_cell_length_c                   14.678(2)
_cell_measurement_reflns_used    5313
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.99
_cell_volume                     1447.1(3)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12584
_diffrn_reflns_theta_full        26.215
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009; Clark & Reid, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                4644
_reflns_number_total             6583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5489.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2226482
_cod_database_fobs_code          2226482