Redetermination of biphenylene at 130K
Boese, Roland; Bläser, Dieter; Latz, Rüdiger; Acta Crystallographica Section C 55 (1999) IUC9900067–; doi:10.1107/S0108270199099163

data_2008717
_publ_section_title
;
 Redetermination of biphenylene at 130K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900067
_journal_paper_doi               10.1107/S0108270199099163
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C12 H8'
_chemical_formula_weight         152.18
_chemical_name_systematic
;
 Biphenylene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.998(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   5.8094(13)
_cell_length_b                   10.466(3)
_cell_length_c                   19.605(5)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     1191.8(5)
_computing_cell_refinement       'P3-VMS (Siemens, 1987)'
_computing_data_collection       'P3-VMS (Siemens, 1987)'
_computing_data_reduction        'XDISK  (Siemens, 1987)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Nicolet R3m/V four-circle'
_diffrn_measurement_method       'Wyckoff-scan mode'
_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  0.062
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5142
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.277
_refine_ls_extinction_coef       0.007(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w = 1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.2829P] where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.149
_reflns_number_gt                2854
_reflns_number_total             3468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0137.cif
_cod_data_source_block           IUC9900067
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008717