Powder X-ray investigation of 4,4'-diisocyano-3,3'-dimethylbiphenyl
Rukiah, Mwaffak; Al-Ktaifani, Mahmoud; Acta Crystallographica Section E 69 (2013) o412–o413; doi:10.1107/S1600536813004315

data_2237522
_publ_section_title
;
 Powder X-ray investigation of 4,4'-diisocyano-3,3'-dimethylbiphenyl
;
_journal_coeditor_code           LH5582
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o412
_journal_page_last               o413
_journal_paper_doi               10.1107/S1600536813004315
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H12 N2'
_chemical_formula_moiety         'C16 H12 N2'
_chemical_formula_sum            'C16 H12 N2'
_chemical_formula_weight         232.279
_chemical_name_systematic
;
4,4'-Diisocyano-3,3'-dimethylbiphenyl
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.483(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.9045(4)
_cell_length_b                   14.6235(4)
_cell_length_c                   7.61672(15)
_cell_measurement_temperature    298
_cell_volume                     1277.84(6)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2004)'
_computing_data_collection       '<i>WinXPOW</i> (Stoe & Cie, 1999)'
_computing_data_reduction        '<i>WinXPOW</i> (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_computing_structure_solution    '<i>FOX</i> (Favre-Nicolin & \<Cern\'y, 2002)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Transmission STADI P'
_diffrn_radiation_monochromator  'curved Ge(111)'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.76652
_exptl_absorpt_correction_T_min  0.68467
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
GSAS Absorption/surface roughness correction: function number 4
Flat plate transmission absorption correction
Terms =     0.17220         0.0000
Correction is not refined.
;
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             488
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  light_brown
_pd_char_particle_morphology     'Fine powder'
_pd_instr_dist_mono/spec         130
_pd_instr_dist_spec/detc         173
_pd_instr_dist_src/mono          260
_pd_instr_location
;
Chemistry Department
 Atomic Energy Commission
 Damascus
 PO Box 6091
 Syrian Arab Republic
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4250
_pd_meas_scan_method             step
_pd_phase_name                   DiisDimBiphenyl
_pd_prep_pressure                101.3
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.97868
_pd_proc_2theta_range_min        4.99867
_pd_proc_info_data_reduction     none
_pd_proc_info_datetime           2012-11-18T11:31:00
_pd_proc_info_excluded_regions
;
none
;
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    3509.16     2:   -3547.18     3:    1729.31     4:   -271.390
      5:   -158.493     6:    133.640     7:   -41.5743     8:   -87.6309
      9:    73.0201    10:    78.1201    11:   -126.319    12:    73.5124
     13:    5.65073    14:   -38.9623    15:    13.5948    16:    6.87496
     17:   -4.39687    18:   0.392461    19:    8.77696    20:   -6.87661
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 terms
Pseudovoigt profile coefficients as parameterized in
(Thompson <i>et al.</i>,1987.Asymmetry correction of Finger <i>et
al.</i>(Finger <i>et al.</i>,1994). Microstrain broadening by
Stephens(Stephens, 1999).
Peak tails are ignored  where the intensity is below 0.0010 times the peak
  Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0159
_pd_proc_ls_prof_wR_expected     0.0161
_pd_proc_ls_prof_wR_factor       0.0209
_pd_proc_number_of_points        4250
_pd_spec_mounting
;
powder loaded between two Mylar foils
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              8
_pd_spec_size_equat              8
_refine_diff_density_max         0.087
_refine_diff_density_min         -0.085
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_number_total             1028
_cod_data_source_file            lh5582.cif
_cod_data_source_block           I
_cod_original_cell_volume        1277.84(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237522