1,16-Dichlorohexadecane
Naotake Nakamura; Hirotaka Shimizu; Acta Crystallographica Section E 60 (2004) o131–o133; doi:10.1107/S1600536803029027

data_2203098
_publ_section_title
;
 1,16-Dichlorohexadecane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o131
_journal_page_last               o133
_journal_paper_doi               10.1107/S1600536803029027
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H32 Cl2'
_chemical_formula_moiety         'C16 H32 Cl2'
_chemical_formula_sum            'C16 H32 Cl2'
_chemical_formula_weight         295.32
_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
_cell_angle_beta                 91.102(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.458(2)
_cell_length_b                   5.3326(19)
_cell_length_c                   30.4527(12)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      9.4
_cell_volume                     886.2(5)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 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 0.9520
_diffrn_measured_fraction_theta_max 0.9520
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            2419
_diffrn_reflns_theta_full        70.15
_diffrn_reflns_theta_max         70.15
_diffrn_standards_decay_%        6.19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.146
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             324.00
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.72
_refine_ls_extinction_coef       35.6(2)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1613
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[0.0001Fo^2^ + \s^2^(Fo) + 0.1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                715
_reflns_number_total             1613
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6334.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203098
_cod_database_fobs_code          2203098