#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/18/2201886.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201886
loop_
_publ_author_name
'K. Rajagopal'
'A. Mostad'
'R. V. Krishnakumar'
'M. Subha Nandhini'
'S. Natarajan'
_publ_section_title
;
 Trichloroacetic acid at 105K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o316
_journal_page_last               o318
_journal_paper_doi               10.1107/S1600536803002903
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C2 H Cl3 O2'
_chemical_formula_sum            'C2 H Cl3 O2'
_chemical_formula_weight         163.38
_chemical_name_systematic
;
Trichloroacetic acid
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1260(10)
_cell_length_b                   9.5730(10)
_cell_length_c                   11.2430(10)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     575.38(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'BRUKER SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10831
_diffrn_reflns_theta_full        37.49
_diffrn_reflns_theta_max         37.49
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; BRUKER, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0393P)²+0.2185P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                2569
_reflns_number_total             2969
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            ci6201.cif
_cod_data_source_block           I
_cod_original_cell_volume        575.35(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201886
_cod_database_fobs_code          2201886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 0.67530(5) 0.20777(3) 0.33409(3) 0.03381(8) Uani d . 1 . . Cl
Cl2 0.15067(5) 0.27781(3) 0.20562(3) 0.03215(7) Uani d . 1 . . Cl
Cl3 0.33109(8) 0.08824(3) 0.07213(4) 0.03863(9) Uani d . 1 . . Cl
O1 0.23841(13) 0.39734(8) -0.00685(7) 0.02190(13) Uani d . 1 . . O
O2 0.65320(13) 0.40803(8) 0.13902(8) 0.02216(13) Uani d . 1 . . O
C1 0.44580(16) 0.35958(9) 0.10041(9) 0.01676(13) Uani d . 1 . . C
C2 0.40326(17) 0.23771(10) 0.17783(9) 0.01953(15) Uani d . 1 . . C
H1 0.276(4) 0.450(2) -0.046(2) 0.049(6) Uiso d . 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
Cl1 0.02229(11) 0.03563(14) 0.03089(13) -0.00022(9) 0.00314(9) 0.01801(10)
Cl2 0.02767(12) 0.04369(16) 0.03347(13) 0.00858(10) 0.02147(10) 0.01320(11)
Cl3 0.0617(2) 0.01853(11) 0.03852(16) -0.00496(11) 0.02673(15) -0.00376(9)
O1 0.0179(3) 0.0234(3) 0.0195(3) -0.0012(2) 0.0052(2) 0.0055(2)
O2 0.0161(3) 0.0253(3) 0.0235(3) 0.0009(2) 0.0084(2) 0.0065(2)
C1 0.0168(3) 0.0166(3) 0.0167(3) 0.0022(2) 0.0081(2) 0.0015(2)
C2 0.0188(3) 0.0191(3) 0.0201(3) 0.0013(3) 0.0091(3) 0.0034(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 O1 H1 106.3(17) ?
O2 C1 O1 126.88(8) yes
O2 C1 C2 121.25(8) yes
O1 C1 C2 111.86(8) yes
C1 C2 Cl1 110.27(6) ?
C1 C2 Cl2 109.74(6) ?
Cl1 C2 Cl2 110.13(5) ?
C1 C2 Cl3 106.63(6) ?
Cl1 C2 Cl3 110.06(5) ?
Cl2 C2 Cl3 109.95(5) ?
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
Cl1 C2 . 1.7568(10) ?
Cl2 C2 . 1.7640(10) ?
Cl3 C2 . 1.7725(10) ?
O1 C1 . 1.3049(11) yes
O1 H1 . 0.77(2) ?
O2 C1 . 1.2162(11) yes
C1 C2 . 1.5518(12) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O2 3_665 0.77(2) 1.89(2) 2.6615(10) 175(2)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O2 C1 C2 Cl1 9.94(11)
O1 C1 C2 Cl1 -171.22(7)
O2 C1 C2 Cl2 131.43(8)
O1 C1 C2 Cl2 -49.73(9)
O2 C1 C2 Cl3 -109.52(9)
O1 C1 C2 Cl3 69.32(9)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10772050
