Orientational Disorder of (trans)-4-Chloro-4′-nitrostilbene: A Detailed Analysis by Single Crystal X-ray Diffraction
Behrnd, Norwid-Rasmus; Labat, Gaël; Venugopalan, Paloth; Hulliger, Jürg; Bürgi, Hans-Beat; Crystal Growth & Design 10 (2010) 52–; doi:10.1021/cg801278j

data_4517113
_publ_section_title
;
 Orientational Disorder of (trans)-4-Chloro-4&#x2032;-nitrostilbene: A
 Detailed Analysis by Single Crystal X-ray Diffraction
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              52
_journal_paper_doi               10.1021/cg801278j
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C14 H10 Cl N O2'
_chemical_formula_sum            'C14 H10 Cl N O2'
_chemical_formula_weight         259.68
_space_group_IT_number           4
_space_group_name_Hall           'P 2ybc'
_space_group_name_H-M_alt        'P 1 21 1 (a,b,c-1/4)'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21 1 (a,b,c-1/4)'
_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                 93.260(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.92040(11)
_cell_length_b                   12.9598(3)
_cell_length_c                   12.2004(3)
_cell_measurement_reflns_used    2807
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.8564
_cell_measurement_theta_min      4.7119
_cell_volume                     618.87(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    'PLATON  (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2896
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma 6-circle'
_diffrn_measurement_method       'omega scan method'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7100
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7461
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         4.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.912857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic rod'
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0553P)^2^+0.0664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                2057
_reflns_number_total             2478
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cg801278j_si_003.cif
_cod_data_source_block           CNS-Slice2-small-P21
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4517113