4-Cyano-4'-[(4<i>R</i>)-4,5-epoxypentyloxy]biphenyl: a Pseudosymmetry Problem Solved with Synchrotron Data
Clegg, William; Coles, Simon J.; Fallis, Ian A.; Griffiths, Paul M.; Teat, Simon J.; Acta Crystallographica Section C 54 (1998) 882–885; doi:10.1107/S0108270197020027

data_2007333
_publ_section_title
;
 4-Cyano-4'-[(4<i>R</i>)-4,5-epoxypentyloxy]biphenyl: a Pseudosymmetry
 Problem Solved with Synchrotron Data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              882
_journal_page_last               885
_journal_paper_doi               10.1107/S0108270197020027
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C18 H17 N O2'
_chemical_formula_sum            'C18 H17 N O2'
_chemical_formula_weight         279.33
_chemical_name_systematic
;
 4-cyano-4'-(4R-5-epoxypentyloxy)biphenyl
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.387(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.698(3)
_cell_length_b                   5.6022(11)
_cell_length_c                   21.041(4)
_cell_measurement_reflns_used    6753
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      1.69
_cell_volume                     1436.0(5)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type
;
Siemens SMART CCD diffractometer with Oxford Cryosystems Cryostream cooler
(Cosier & Glazer, 1986)
;
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6956
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9761
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         0.99
_diffrn_standards_decay_%        14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.4(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0821P)^2^+0.157P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.133
_reflns_number_gt                3939
_reflns_number_total             4831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1424.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007333