4-[3-(4-Iodophenylmethoxy)propyl]-1<i>H</i>-imidazolium hydrogen maleate (iodoproxyfan hydrogen maleate)
Kovalainen, Jari T.; Wegelius, Elina; Christiaans, Johannes A. M.; Huuskonen, Juhani; Gynther, Jukka; Acta Crystallographica Section C 55 (1999) IUC9900035–; doi:10.1107/S0108270199099564

data_2008412
_publ_section_title
;
 4-[3-(4-Iodophenylmethoxy)propyl]-1<i>H</i>-imidazolium hydrogen
 maleate (iodoproxyfan hydrogen maleate)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900035
_journal_paper_doi               10.1107/S0108270199099564
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C13 H16 I N2 O 1+, C4 H3 O4 1-'
_chemical_formula_sum            'C17 H19 I N2 O5'
_chemical_formula_weight         458.28
_chemical_name_common
;
Iodoproxyfan
;
_chemical_name_systematic
;
3-(1H-imidazol-4-yl)propyl (4-iodophenyl)methyl ether hydrogen maleate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.26(2)
_cell_angle_beta                 93.40(2)
_cell_angle_gamma                92.60(3)
_cell_formula_units_Z            2
_cell_length_a                   5.493(2)
_cell_length_b                   10.104(2)
_cell_length_c                   16.288(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     893.9(4)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'XCAD4 (Harms & Wocadlo, 1996) and WINGX (Farrugia, 1998)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1993)'
_computing_publication_material  'SHELXL97 and WINGX'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a) and WINGX'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b) and WINGX'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3498
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.022
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.5981P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                3033
_reflns_number_total             3142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0075.cif
_cod_data_source_block           qb0075
_cod_database_code               2008412