Styrene at 83K
Nobuhiro Yasuda; Hidehiro Uekusa; Yuji Ohashi; Acta Crystallographica Section E 57 (2001) o1189–o1190; doi:10.1107/S1600536801019237

data_2200727
_publ_section_title
;
 Styrene at 83K
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1189
_journal_page_last               o1190
_journal_paper_doi               10.1107/S1600536801019237
_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          242.5
_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'
_audit_creation_method           'SHELXL-97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.6757(12)
_cell_length_b                   10.4805(8)
_cell_length_c                   7.5277(6)
_cell_measurement_reflns_used    11393
_cell_measurement_temperature    83(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.58
_cell_volume                     1236.72(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'TEXSAN (Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      83(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku ratating anode Ultrax18'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0594
_diffrn_reflns_av_sigmaI/netI    .0257
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11393
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    .063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             448
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .192
_refine_diff_density_min         -.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          .0433
_refine_ls_R_factor_gt           .0388
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.3865P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0986
_reflns_number_gt                1255
_reflns_number_total             1417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6089.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2200727
_cod_database_fobs_code          2200727