Polymorphism inN-Salicylideneaniline Reconsidered
Arod, Frédéric; Pattison, Philip; Schenk, Kurt J.; Chapuis, Gervais; Crystal Growth & Design 7 (2007) 1679–; doi:10.1021/cg060389n

data_4503915
_publ_section_title
;
 Polymorphism inN-Salicylideneaniline Reconsidered
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1679
_journal_paper_doi               10.1021/cg060389n
_journal_volume                  7
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C13 H11 N1 O1'
_chemical_formula_sum            'C13 H11 N O'
_chemical_formula_weight         197.24
_chemical_melting_point          324
_chemical_name_common            \a~1~-Salicylideneaniline
_chemical_name_systematic        2-(Phenyliminomethyl)phenol
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-05-23
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                85.130(19)
_cell_angle_beta                 78.03(2)
_cell_angle_gamma                65.80(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9183(15)
_cell_length_b                   7.1869(16)
_cell_length_c                   14.295(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     542.5(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_detector                 CCD-plate
_diffrn_detector_type            KM4CCD/Sapphire
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.662
_diffrn_measurement_device       'six-circle diffractometer'
_diffrn_measurement_device_type  KUMA-KM6
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'ESRF Grenoble beamline BM1A'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7256
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3190
_diffrn_reflns_theta_full        25.116
_diffrn_reflns_theta_max         34.883
_diffrn_reflns_theta_min         4.453
_diffrn_source                   synchrotron
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       needles
_exptl_crystal_F_000             208.000
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.3627
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1542
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000204
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 145. -214. 115. -27.4 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0714
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0634
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              12
_reflns_limit_l_min              -22
_reflns_number_gt                1542
_reflns_number_total             3180
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   1.94
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          24.36(9)
_oxford_structure_analysis_title ja21
_cod_data_source_file            cg060389nsi20060622_101759.cif
_cod_data_source_block           alpha1-SA_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_Hall     'P 1 '
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C13 H11 N1 O1'
_cod_database_code               4503915
_diffrn_low_temperature          120(2)