Supramolecular equivalence of halogen, ethynyl and hydroxy groups. A comparison of the crystal structures of some 4-substituted anilines
Dey, Archan; Jetti, Ram K. R.; Boese, Roland; Desiraju, Gautam R.; CrystEngComm 5 (2003) 248–; doi:10.1039/b304785g

data_7204678
_publ_section_title
;
 Supramolecular equivalence of halogen, ethynyl and hydroxy groups. A
 comparison of the crystal structures of some 4-substituted anilines
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              248
_journal_paper_doi               10.1039/b304785g
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C8 H7 N'
_chemical_formula_sum            'C8 H7 N'
_chemical_formula_weight         117.15
_chemical_melting_point          373
_chemical_name_common            4-ethynylaniline
_chemical_name_systematic
; 
4-ethynylaniline 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.423(4)
_cell_length_b                   7.033(3)
_cell_length_c                   8.951(4)
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.89
_cell_volume                     656.2(5)
_computing_cell_refinement
;                                                                       
BRUKER AXS SAINT program Vers.6.01                                      
;
_computing_data_collection       'BRUKER AXS SMART Vers. 5.054 1997/98'
_computing_data_reduction
;                                                                       
BRUKER AXS SAINT program Vers.6.01                                      
;
_computing_molecular_graphics
;                                                                       
BRUKER AXS SHELXTL Vers.6.12, DOS/WIN95/NT/2000/ME                      
;
_computing_publication_material
;                                                                       
BRUKER AXS SHELXTL Vers.6.12, DOS/WIN95/NT/2000/ME                      
;
_computing_structure_refinement
;                                                                       
BRUKER AXS SHELXTL Vers.6.12, DOS/WIN95/NT/2000/ME                      
;
_computing_structure_solution
;                                                                       
BRUKER AXS SHELXTL Vers.6.12, DOS/WIN95/NT/2000/ME                      
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Siemens SMART CCD area detector system'
_diffrn_measurement_method
;                                                                         
Full sphere data collection                                              
in omega at 0.3 deg scan width,                                          
two runs with 720 frames, phi =  0, 270(deg)                             
two runs with 436 frames, phi = 88, 180 deg)                             
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4811
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;                                                    
Siemens SADABS program multi-scan V2.03     
R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0544
_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^)+(0.1077P)^2^+0.0773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                753
_reflns_number_total             866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304785g.txt
_cod_data_source_block           aebdju2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '373K' was changed to '373' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               7204678