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_4517102
_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           1
_space_group_name_Hall           'A 1'
_space_group_name_H-M_alt        'A 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'A 1'
_symmetry_space_group_name_H-M   'A 1'
_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                 93.232(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   3.9264(2)
_cell_length_b                   25.9494(6)
_cell_length_c                   24.4668(6)
_cell_measurement_reflns_used    13987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      3.14
_cell_volume                     2488.90(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_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_measured_fraction_theta_full 0.603
_diffrn_measured_fraction_theta_max 0.603
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       'omega scan method'
_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  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4465
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.718317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'refined from Sadabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic rod'
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         3612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          <0.006
_refine_ls_shift/su_mean         <0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+2.5923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                2046
_reflns_number_total             3612
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cg801278j_si_003.cif
_cod_data_source_block           CNS-bzII-big-A1
_cod_database_code               4517102