Bis[(<i>E</i>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-1-methylquinolinium tetraiodidozincate(II) methanol solvate
Suchada Chantrapromma; Hoong-Kun Fun; Kullapa Chanawanno; Pumsak Ruanwas; Acta Crystallographica Section E 64 (2008) m126–m127; doi:10.1107/S1600536807064215

data_2217315
_publ_section_title
;
 Bis[(<i>E</i>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-1-methylquinolinium
 tetraiodidozincate(II) methanol solvate
;
_journal_coeditor_code           SJ2450
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m126
_journal_page_last               m127
_journal_paper_doi               10.1107/S1600536807064215
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C19 H18 N O2)2 [Zn I4], C H4 O'
_chemical_formula_moiety         '2(C19 H18 N O2 +), I4 Zn 2-, C H4 O'
_chemical_formula_sum            'C39 H40 I4 N2 O5 Zn'
_chemical_formula_weight         1189.72
_chemical_melting_point          493.5(5)
_chemical_name_systematic
;
Bis[(<i>E</i>)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-1-methylquinolinium
tetraiodidozincate(II) methanol solvate
;
_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                 91.7240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.64490(10)
_cell_length_b                   23.4312(4)
_cell_length_c                   19.7763(3)
_cell_measurement_reflns_used    18959
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      36.00
_cell_measurement_theta_min      1.35
_cell_volume                     4004.08(10)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector diffractometer
;
_diffrn_measurement_method       '\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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            100181
_diffrn_reflns_theta_full        36.00
_diffrn_reflns_theta_max         36.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.742
_exptl_absorpt_correction_T_max  0.6459
_exptl_absorpt_correction_T_min  0.2948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.980
_refine_diff_density_min         -1.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         18959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+5.8575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                15305
_reflns_number_total             18959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj2450.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '493-494' was changed to '493.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '493-494' was changed to '493.5(5)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217315
_cod_database_fobs_code          2217315