5-Bromo-12-phenyltetracene
Conole, G.; O'Donovan, G.J.; Shepherd, M.K.; Acta Crystallographica Section C 50 (1994) 1992–1995; doi:10.1107/S0108270194002878

data_2010308
_publ_section_title
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 5-Bromo-12-phenyltetracene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1992
_journal_page_last               1995
_journal_paper_doi               10.1107/S0108270194002878
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H15 Br1'
_chemical_formula_sum            'C24 H15 Br'
_chemical_formula_weight         383.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                101.64(2)
_cell_angle_beta                 119.22(4)
_cell_angle_gamma                87.420(10)
_cell_formula_units_Z            4
_cell_length_a                   12.118(3)
_cell_length_b                   13.723(3)
_cell_length_c                   11.807(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1675.1(9)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6199
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <+-1
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.38
_exptl_absorpt_correction_T_max  1.051
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_description       'rectangular block'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.9
_refine_diff_density_min         0.7
_refine_ls_goodness_of_fit_obs   'not calculated'
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     391
_refine_ls_number_reflns         3343
_refine_ls_R_factor_obs          0.0564
_refine_ls_shift/esd_max         <0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0552
_reflns_number_observed          3343
_reflns_number_total             5892
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1080.cif
_cod_data_source_block           li1080a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C24 H15 Br1'
_cod_database_code               2010308