A Reinvestigation of the Quinoidal Effect in <i>N</i>-<i>n</i>-Propyl-2-oxo-1-naphthylidenemethylamine
Kaitner, B.; Pavlovic, G.; Acta Crystallographica Section C 52 (1996) 2573–2575; doi:10.1107/S0108270196005495

data_2005520
_publ_section_title
;
 A Reinvestigation of the Quinoidal Effect in
 <i>N</i>-<i>n</i>-Propyl-2-oxo-1-naphthylidenemethylamine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2573
_journal_page_last               2575
_journal_paper_doi               10.1107/S0108270196005495
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H15 N O'
_chemical_formula_sum            'C14 H15 N O'
_chemical_formula_weight         213.28
_chemical_name_systematic
;
N-(n-propyl)-2-oxy-1-naphthaldimine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.327(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1646(7)
_cell_length_b                   8.8048(6)
_cell_length_c                   13.157(1)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.50
_cell_measurement_theta_min      10.00
_cell_volume                     1170.34(14)
_computing_cell_refinement       'STADI4 (STOE, 1995a)'
_computing_data_collection       'STADI4 (STOE, 1995a)'
_computing_data_reduction        'X-RED  (STOE, 1995b)'
_computing_molecular_graphics
' NRCVAX-COFOUR & ORTEPII (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_publication_material
' NRCVAX TABLES (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_structure_refinement
' NRCVAX LSTSQ (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_structure_solution
' NRCVAX SOLVER (Gabe, Le Page, Charland, Lee & White, 1989)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Phillips PW1100 (STOE upgraded)'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2846
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.10
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_refine_ls_hydrogen_treatment    'H atoms riding, C-H 0.95 \%A'
_refine_ls_matrix_type           full
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_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w= 1/[\s^2^(F) + 0.0020F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1232
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_cod_data_source_file            ka1185.cif
_cod_data_source_block           NPROPIL
_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 'w= 1/[\s^2^(F) + 0.0020F^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) +
0.0020F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1170.30(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005520