<i>N</i>-<i>p</i>-Tolylvanillaldimine, C~15~H~15~NO~2~
Kaitner, B.; Pavlovic, G.; Acta Crystallographica Section C 51 (1995) 1875–1878; doi:10.1107/S0108270195002824

data_2003915
_publ_section_title
;
 <i>N</i>-<i>p</i>-Tolylvanillaldimine, C~15~H~15~NO~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1875
_journal_page_last               1878
_journal_paper_doi               10.1107/S0108270195002824
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C15 H15 N O2 '
_chemical_formula_sum            'C15 H15 N O2'
_chemical_formula_weight         241.29
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.380(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.453(2)
_cell_length_b                   9.997(2)
_cell_length_c                   20.114(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.00
_cell_measurement_theta_min      10.00
_cell_volume                     1297.5(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTON92 (Spek, 1992)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution
'NRCVAX SOLVER (Gabe, Le Page, Charland, Lee & White, 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Phillips PW1100'
_diffrn_measurement_method       '\w scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -08
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2919
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .08
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'crystal block'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .75
_exptl_crystal_size_mid          .74
_exptl_crystal_size_min          .51
_refine_diff_density_max         .25
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    'H-atom parameters not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1596
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0040F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .085
_reflns_number_observed          1596
_reflns_number_total             2838
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ka1112.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0040F^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) +
0.0040F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H15 N O2 '
_cod_database_code               2003915