Quitenidinium Ethyl Ester Ethyl Sulfate
Lewinski, K.; Nitek, W.; Oleksyn, B. J.; Kostrzewa, A.; Lipinska, T.; Suszko-Purzycka, A.; Acta Crystallographica Section C 52 (1996) 3121–3124; doi:10.1107/S0108270196009572

data_2005814
_publ_contact_author
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                                  Dr. Krzysztof Lewinski
                                  Faculty of Chemistry
                                  Jagiellonian University
                                  ul. Ingardena 3
                                  30-060 Krakow, POLAND
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_publ_section_title
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 Quitenidinium Ethyl Ester Ethyl Sulfate
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3121
_journal_page_last               3124
_journal_paper_doi               10.1107/S0108270196009572
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 N2 O4 H27 1+ , C2 H5 S O4 1-'
_chemical_formula_moiety         '(C21 N2 O4 H27) 1+ , (C2 H5 S O4) 1-'
_chemical_formula_sum            'C23 H32 N2 O8 S'
_chemical_formula_weight         496.57
_chemical_melting_point          217.5(10)
_chemical_name_common            'quitenidinium ethyl ester ethyl sulfate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.562(3)
_cell_length_b                   14.055(2)
_cell_length_c                   8.0720(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     2446.3(6)
_computing_cell_refinement       'KM4 software'
_computing_data_collection       'KM4 software'
_computing_data_reduction        'KM4 software'
_computing_molecular_graphics
'ZORTEP (Zsolnai, 1995), ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93, PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'automatic single crystal difractometer KM4'
_diffrn_measurement_method       '\w/1.3\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4467
_diffrn_reflns_theta_max         75.16
_diffrn_reflns_theta_min         3.75
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 40
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.212
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         3967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_obs          0.0356
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.4119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0984
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          3965
_reflns_number_total             3967
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1021.cif
_cod_data_source_block           QtdEES
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '217.5(1.0)' was changed to
'217.5(10)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.4119P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.4119P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2005814