Triethylammonium Isopropyl [(Aminosulfonyl)(difluoro)methyl]phosphonate
Baenziger, N. C.; Burton, D. J.; Modak, A. S.; Acta Crystallographica Section C 51 (1995) 1355–1356; doi:10.1107/S0108270194012254

data_2003644
_publ_contact_author             'Norman C. Baenziger'
_publ_section_title
;
 Triethylammonium Isopropyl
 [(Aminosulfonyl)(difluoro)methyl]phosphonate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1355
_journal_page_last               1356
_journal_paper_doi               10.1107/S0108270194012254
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H25 F2 N2 O5 P1 S1'
_chemical_formula_sum            'C10 H25 F2 N2 O5 P S'
_chemical_formula_weight         354.356
_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'
_atom_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.479(2)
_cell_length_b                   12.221(5)
_cell_length_c                   19.306(6)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1764.6(10)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD4 Software'
_computing_molecular_graphics    'CAD4 Software'
_computing_publication_material  'CAD4 Software'
_computing_structure_refinement  'CAD4 Software'
_computing_structure_solution    'CAD4 Software'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'profile data from \q-2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       +7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       +18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <4.6
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  '0.95 (estimated)'
_exptl_absorpt_correction_T_min  '0.92 (estimated)'
_exptl_absorpt_correction_type   none?
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.26
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_refine_ls_hydrogen_treatment    'fixed at idealized positions, atomic displace'
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.04F)^2^]'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+(0.04F)^2^]' 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^(F)+(0.04F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1764.5(1.0)
_cod_original_formula_sum        ' C10 H25 F2 N2 O5 P1 S1'
_cod_database_code               2003644