1,14-Dibromotetradecane
Kenjiro Uno; Naotake Nakamura; Acta Crystallographica Section E 59 (2003) o708–o710; doi:10.1107/S1600536803008924

data_2202134
_publ_section_title
;
 1,14-Dibromotetradecane
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o708
_journal_page_last               o710
_journal_paper_doi               10.1107/S1600536803008924
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C14 H28 Br2'
_chemical_formula_moiety         'C14 H28 Br2'
_chemical_formula_sum            'C14 H28 Br2'
_chemical_formula_weight         356.16
_chemical_melting_point          322.9(4)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.38(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.486(6)
_cell_length_b                   5.389(7)
_cell_length_c                   27.827(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      9.6
_cell_volume                     821.2(14)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
Molecular Structure Corporation, 1992)
;
_computing_data_reduction
;
CrystalStructure (Molecular Structure Corporation & Rigaku, 2001)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material
;
CrystalStructure
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 1996)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            2304
_diffrn_reflns_theta_full        70.13
_diffrn_reflns_theta_max         70.13
_diffrn_standards_decay_%        2.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.059
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       24.8(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1563
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 8.4\s^2^(Fo) + 0.21]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                1305
_reflns_number_total             1563
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6239.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202134
_cod_database_fobs_code          2202134