Styrene at 120K
Bond, Andrew D.; Davies, John E.; Acta Crystallographica Section E 57 (2001) o1191–o1193; doi:10.1107/S1600536801019195

data_2200630
_publ_section_title
;
 Styrene at 120K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1191
_journal_page_last               o1193
_journal_paper_doi               10.1107/S1600536801019195
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C8 H8'
_chemical_formula_moiety         'C8 H8'
_chemical_formula_sum            'C8 H8'
_chemical_formula_weight         104.14
_chemical_melting_point          242
_chemical_name_common            Styrene
_chemical_name_systematic        Styrene
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.6898(6)
_cell_length_b                   10.5854(4)
_cell_length_c                   7.5745(2)
_cell_measurement_reflns_used    4669
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1257.99(8)
_computing_cell_refinement       'HKL, SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
HKL, DENZO (Otwinowski & Minor, 1997) and SCALEPACK
;
_computing_molecular_graphics
'XP (Sheldrick, 1993) and CAMERON (Watkin et al., 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .0203
_diffrn_reflns_av_sigmaI/netI    .0273
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2559
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             448
_exptl_crystal_size_rad          .15
_refine_diff_density_max         .143
_refine_diff_density_min         -.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          .0505
_refine_ls_R_factor_gt           .0376
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.1803P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1004
_reflns_number_gt                1111
_reflns_number_total             1411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6127.cif
_cod_data_source_block           I
_cod_database_code               2200630
_cod_database_fobs_code          2200630