Methyl-and Phenyl-Substituted Salicylideneanilines
Leardini, Rino; McDougald, Graham; McNab, Hamish; Nanni, Daniele; Parsons, Simon; Acta Crystallographica Section C 54 (1998) 1360–1362; doi:10.1107/S0108270198004302

data_2007583
_publ_section_title
;
 Methyl-and Phenyl-Substituted Salicylideneanilines
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1360
_journal_page_last               1362
_journal_paper_doi               10.1107/S0108270198004302
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         ' C14 H13 N1 O1 '
_chemical_formula_sum            'C14 H13 N O'
_chemical_formula_weight         211.26
_chemical_name_systematic
;
2-hydroxyacetophenone anil
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8.00
_cell_length_a                   5.5431(5)
_cell_length_b                   8.9090(6)
_cell_length_c                   45.893(4)
_cell_measurement_reflns_used    103
_cell_measurement_temperature    220
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     2266.4(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe, 1990a)'
_computing_data_reduction        'REDU4 (Stoe, 1990b)'
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement
;
CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220
_diffrn_measurement_device
;
Stoe Stadi-4 diffractometer equipped
with an Oxford Cryosystems low-temperature
 device (Cosier & Glazer, 1986)
;
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            3454
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'plate developed in (001) '
_exptl_crystal_F_000             898.37
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       102(17)
_refine_ls_extinction_method     'Larson (1969)'
_refine_ls_goodness_of_fit_obs   1.0892
_refine_ls_hydrogen_treatment
;
 H atom attached to O21  refined freely;
H atoms attached to C   iteratively reidealized
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1288
_refine_ls_R_factor_obs          .0603
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         .0735
_reflns_number_observed          1288
_reflns_number_total             2003
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bm1237.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic ' changed to
'orthorhombic' 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:

'_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 
;
_cod_original_formula_sum        ' C14 H13 N1 O1 '
_cod_database_code               2007583
_cod_database_fobs_code          2007583