<i>N</i>-(<i>p</i>-Tolyl)-amine-1-<small>D</small>-fructose from a Small Crystal
Gomez de Anderez, D.; Gil, H.; Helliwell, M.; Mata Segreda, J.; Acta Crystallographica Section C 52 (1996) 252–254; doi:10.1107/S0108270195011255

data_2004436
_publ_section_title
;
 <i>N</i>-(<i>p</i>-Tolyl)-amine-1-<small>D</small>-fructose from a
 Small Crystal
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              252
_journal_page_last               254
_journal_paper_doi               10.1107/S0108270195011255
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C13 H19 N1 O5'
_chemical_formula_sum            'C13 H19 N O5'
_chemical_formula_weight         269.3
_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           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.121(4)
_cell_length_b                   35.583(7)
_cell_length_c                   5.238(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      15.16
_cell_volume                     1327.2(13)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'PLUTO (Motherwelll & Clegg, 1978)'
_computing_structure_solution
'MITHRIL (Gilmore, 1984);  DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1221
_diffrn_reflns_theta_max         120.1
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.39
_refine_ls_goodness_of_fit_obs   2.44
_refine_ls_number_parameters     127
_refine_ls_number_reflns         592
_refine_ls_R_factor_obs          0.091
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.095
_reflns_number_observed          592
_reflns_number_total             1221
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sz1005.cif
_cod_data_source_block           sz1005a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1327.0(10)
_cod_original_formula_sum        'C13 H19 N1 O5'
_cod_database_code               2004436