data_2006743
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1932
_journal_page_last  1935
_publ_section_title
;
\a-Phase p-Dichlorobenzene at 293 K
;
loop_
_publ_author_name
  'Estop, Eug\`enia'
  'Alvarez-Larena, Angel'
  'Belaaraj, Abdesselam'
  'Solans, Xavier'
  'Labrador, Manuel'
_chemical_formula_sum  'C6 H4 Cl2'
_chemical_formula_weight  146.99
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, z'
  '-x, -y, -z'
  '-x-1/2, y-1/2, -z'
_cell_length_a  14.762(3)
_cell_length_b  5.832(2)
_cell_length_c  4.039(2)
_cell_angle_alpha  90.00
_cell_angle_beta  112.78(2)
_cell_angle_gamma  90.00
_cell_volume  320.6(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.523
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0495
_refine_ls_wR_factor_obs  .1355
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cl  .16499(8)  .1781(2)  .4775(3)  .0807(6) Uani d . 1 . Cl
  C1  .0724(3)  .3595(6)  .4892(10)  .0571(10) Uani d . 1 . C
  C2  .0969(3)  .5602(7)  .6816(10)  .0631(11) Uani d . 1 . C
  H2  .1625(3)  .5998(7)  .8044(10)  .067(8) Uiso calc R 1 . H
  C3  .0237(3)  .7015(7)  .6904(10)  .0615(10) Uani d . 1 . C
  H3  .0394(3)  .8383(7)  .8183(10)  .067(8) Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cl  .0734(8)  .0883(10)  .0846(9)  .0190(5)  .0350(6)  .0098(6)
  C1  .058(2)  .061(2)  .053(2)  .002(2)  .021(2)  .009(2)
  C2  .051(2)  .072(3)  .059(2)  -.009(2)  .013(2)  .003(2)
  C3  .063(2)  .060(2)  .057(2)  -.008(2)  .018(2)  -.005(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cl C1 . 1.744(4) y
  C1 C3 3_566 1.367(5) y
  C1 C2 . 1.374(5) y
  C2 C3 . 1.370(5) y
  C3 C1 3_566 1.367(5) n