data_2005177
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     1801
_journal_page_last     1804
_publ_section_title
;
2,4,6-Trichlorobenzoic Acid:  Structure and Hydrogen-Bonding Pattern
;
_chemical_formula_moiety     'C7 H3 Cl3 O2'
_chemical_formula_sum     'C7 H3 Cl3 O2'
_chemical_formula_weight     225.5
_symmetry_cell_setting     'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
'1/2+x,1/2-y,1/2+z'
'1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M     'P 21/n'
_cell_length_a     7.2590(10)
_cell_length_b     12.204(2)
_cell_length_c     30.275(3)
_cell_angle_alpha     90.0
_cell_angle_beta     90.779(9)
_cell_angle_gamma     90.0
_cell_volume     2681.7(6)
_cell_formula_units_Z     12
_exptl_crystal_density_diffrn     1.676
_exptl_crystal_density_meas     1.674(2)
_cell_measurement_temperature     296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1A) -.0184(2) 1.13210(10)
                           .03210(10)
                                    .0710(10)
Cl(2A)
      -0.1281(2) 1.11470(10)
                           .20620(10)
                                    .0640(10)
Cl(3A) .5036(2) .96200(10)
                         .14070(10)
                                  .0660(10)
O(1A) .3647(5) .9321(3) .03720(10)
                                 .0620(10)
O(2A) .4356(5) 1.1089(3) .03410(10)
                                  .0750(10)
C(1A) .2335(6) 1.0497(3) .08950(10)
                                  .0400(10)
C(2A) .0612(6) 1.0983(4) .08460(10)
                                  .041(2)
C(3A) -.0520(6) 1.1158(4) .11950(10)
                                   .046(2)
C(4A) .0111(6) 1.0887(4) .16120(10)
                                  .043(2)
C(5A) .1830(6) 1.0414(4) .16830(10)
                                  .047(2)
C(6A) .2907(6) 1.0218(4) .13180(10)
                                  .043(2)
C(7A) .3536(6) 1.0273(4) .05070(10)
                                  .044(2)
Cl(1B) 1.0222(2) .79360(10)
                          .08290(10)
                                   .0830(10)
Cl(2B) .4016(2) .64250(10)
                         .00710(10)
                                  .0860(10)
Cl(3B) .4849(3) .6259(2) .18290(10)
                                  .1080(10)
O(1B) .8394(5) .8320(3) .18460(10)
                                 .0710(10)
O(2B) .9506(7) .6643(3) .18750(10)
                                 .100(2)
C(1B) .7427(7) .7090(4) .12960(10)
                                 .045(2)
C(2B) .8056(6) .7351(4) .0878(2) .050(2)
C(3B) .7039(7) .7134(4) .05020(10)
                                 .055(2)
C(4B) .5338(8) .6661(4) .0543(2) .054(2)
C(5B) .4642(7) .6386(4) .0947(2) .060(2)
C(6B) .5699(7) .6600(4) .13170(10)
                                 .054(2)
C(7B) .8523(7) .7375(4) .1705(2) .051(2)
Cl(1C) .9523(2) .78300(10)
                         .36160(10)
                                  .0870(10)
Cl(2C) 1.5628(3) .94930(10)
                          .43590(10)
                                   .1010(10)
Cl(3C) 1.5136(2) .90820(10)
                          .25980(10)
                                   .0780(10)
O(1C) 1.1441(6) .7168(3) .26130(10)
                                  .085(2)
O(2C) 1.0395(6) .8854(3) .25580(10)
                                  .086(2)
C(1C) 1.2434(7) .8449(4) .31460(10)
                                  .045(2)
C(2C) 1.1717(7) .8338(4) .3561(2) .050(2)
C(3C) 1.2670(7) .8645(4) .3939(2) .056(2)
C(4C) 1.4395(8) .9083(4) .3890(2) .056(2)
C(5C) 1.5183(7) .9220(4) .3481(2) .058(2)
C(6C) 1.4193(7) .8896(4) .31140(10)
                                  .049(2)
C(7C) 1.1339(7) .8134(4) .27420(10)
                                  .052(2)
H(1A) .446(5) .921(4) .0122(10) .080
H(3A)
     -0.1721 1.1475 .1152 .060
H(5A) .2251 1.0231 .1976 .060
H(1B) .930(5) .852(4) .2073(11) .080
H(3B) .7520 .7317 .0217 .060
H(5B) .3450 .6050 .0971 .060
H(1C) 1.068(5) .696(4) .2356(10) .080
H(3C) 1.2146 .8555 .4225 .060
H(5C) 1.6400 .9523 .3454 .060