{2-[<i>p</i>-(<i>o</i>-Butoxybenzamido)benzoyloxy]ethyl}diethylmethylammonium iodide
Dapporto, P.; Paoli, P.; Sega, A.; Acta Crystallographica Section C 48 (1992) 2189–2192; doi:10.1107/S010827019200413X

data_2000373
_publ_section_title
;{2-[<i>p</i>-(<i>o</i>-Butoxybenzamido)benzoyloxy]ethyl}diethylmethylammonium
 iodide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2189
_journal_page_last               2192
_journal_paper_doi               10.1107/S010827019200413X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_analytical     'C25 H35 I N2 O4'
_chemical_formula_moiety         'C25 H35 I N2 O4'
_chemical_formula_sum            'C25 H35 I N2 O4'
_chemical_formula_weight         554.47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8.00
_cell_length_a                   13.331(3)
_cell_length_b                   13.797(5)
_cell_length_c                   28.179(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.93
_cell_measurement_theta_min      14.25
_cell_volume                     5183(2)
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_molecular_graphics    'ORTEP (Johnson)'
_computing_publication_material  'PARST (Nardelli)'
_computing_structure_refinement  'SHELX76 (Sheldrick)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           Mo-Kalpha
_diffrn_radiation_wavelength     0.7106900
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5077
_diffrn_reflns_reduction_process ?
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.2505
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.4211
_exptl_crystal_description       ?
_exptl_crystal_F_000             2272.0
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   3.05
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     230
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.57
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.90/[\s~2~(F)+0.001(F)~2~]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.070
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na0017.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_matrix_type' tag value 'full-matrix' was replaced with
'full' value.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '2.90/[\s~2~(F)+0.001(F)~2~]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
2.90/[\s~2~(F)+0.001(F)~2~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P b c a  '
_cod_original_formula_sum        ' C25 H35 I N2 O4    '
_cod_database_code               2000373