(<i>E</i>)-3-(4-Methylphenyl)-2-(2-thienyl)acrylonitrile has <i>Z</i>' = 0.75 in the space group <i>C</i>2/<i>m</i>: fourfold disordered molecules lie in channels enclosed by fully ordered molecules
Cobo, Debora; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 65 (2009) o444–o446; doi:10.1107/S0108270109029667

data_2017300
_publ_section_title
;
 (<i>E</i>)-3-(4-Methylphenyl)-2-(2-thienyl)acrylonitrile has <i>Z</i>'
 = 0.75 in the space group <i>C</i>2/<i>m</i>: fourfold disordered
 molecules lie in channels enclosed by fully ordered molecules
;
_journal_coeditor_code           GG3209
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o444
_journal_page_last               o446
_journal_paper_doi               10.1107/S0108270109029667
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H11 N1 S1'
_chemical_formula_moiety         'C14 H11 N1 S1'
_chemical_formula_sum            'C14 H11 N S'
_chemical_formula_weight         225.31
_chemical_melting_point          380
_chemical_name_systematic
;
(<i>E</i>)-3-(4-Methylphenyl)-2-(2-thienyl)acrylonitrile
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 126.173(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   21.4869(7)
_cell_length_b                   7.0302(3)
_cell_length_c                   14.1810(5)
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.56
_cell_volume                     1729.22(12)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction
'DENZO--SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9286
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+5.111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                1956
_reflns_number_total             2133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3209.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_H-M      'C 2/m'
_cod_original_formula_sum        'C14 H11 N1 S1'
_cod_database_code               2017300
_cod_database_fobs_code          2017300