Crystal structure of trans-4-[4-(N,N-diethylamino)-2-hydroxystyryl]- N-methylpyridinium iodide monohydrate acetonitrile hemisolvate, (C~18~H~23~N~2~O)I · H~2~O · ½CH~3~CN
Cao, D.-X.; Chen, H.-Y.; Li, G.-Z.; Wang, Y.-H.; Liu, Z.-Q.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 591–593; doi:

data_8101873
_publ_section_title
;
Crystal structure of trans-4-[4-(N,N-diethylamino)-2-hydroxystyryl]-
N-methylpyridinium iodide monohydrate acetonitrile hemisolvate, 
(C~18~H~23~N~2~O)I &#x00B7; H~2~O &#x00B7; &#x00BD;CH~3~CN
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              591
_journal_page_last               593
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C19 H26.5 I N2.5 O2'
_chemical_formula_weight         448.83
_chemical_name_systematic
; 
trans-4-[4-(N,N-diethylamino)-2-hydroxy-styryl]-N-methylpyridinium iodide 
monohydrate acetonitrile hemisolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.341(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   35.970(4)
_cell_length_b                   11.6270(15)
_cell_length_c                   22.081(3)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.17
_cell_volume                     8413.9(19)
_computing_cell_refinement       'Bruker XSCANS(Bruker,1996)'
_computing_data_collection       'Bruker XSCANS(Bruker,1996)'
_computing_data_reduction        'Bruker SHELXTL(Bruker,1996)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL(Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9210
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XSCANS(Bruker,1996)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7946
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3200
_reflns_number_total             7946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1653.cff
_cod_data_source_block           12671653
_cod_original_cell_volume        8413.9(18)
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum        'C19 H26.50 I N2.50 O2'
_cod_database_code               8101873