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

data_4503914
_publ_section_title
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 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 N O'
_chemical_formula_sum            'C13 H11 N O'
_chemical_formula_weight         197.23
_chemical_melting_point          324
_chemical_name_common            \b-2-Salicylideneaniline
_chemical_name_systematic        2-(Phenyliminomethyl)phenol
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '12/05/06 14:45:56'
_audit_creation_method           'from SHELXL97 CIF and IUCr SHELXL97-template'
_audit_update_record
;
  12th May, 2006 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7941(5)
_cell_length_b                   13.0175(14)
_cell_length_c                   13.6171(15)
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      5.22
_cell_volume                     1027.07(18)
_computing_cell_refinement       'KMRED (Oxford Diffraction, 2001)'
_computing_data_collection       'KM4 (Oxford Diffraction, 2001)'
_computing_data_reduction        'XPrep (Bruker 1998)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'ORTEPIII (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick & Schneider, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick & Schneider, 1997)'
_diffrn_detector                 CCD-plate
_diffrn_detector_type            KM4CCD/Sapphire
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device       'six-circle diffractometer'
_diffrn_measurement_device_type  KUMA-KM6
_diffrn_measurement_method       '\o scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'ESRF Grenoble beamline BM1A'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7500
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3620
_diffrn_reflns_theta_full        30.21
_diffrn_reflns_theta_max         30.21
_diffrn_reflns_theta_min         5.22
_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    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.060
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2002
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.5267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                1805
_reflns_number_total             2002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060389nsi20060622_101759.cif
_cod_data_source_block           beta-SA
_cod_depositor_comments
;
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_sg_symbol_H-M      Pbc21
_cod_database_code               4503914
_diffrn_low_temperature          120(2)