#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/18/2101876.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_2101876
loop_
_publ_author_name
'Brock, C. P.'
'Fu, Y.'
_publ_section_title
;
 Pentachlorotoluene: Rotational and Compositional Disorder
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              613
_journal_page_last               619
_journal_paper_doi               10.1107/S0108768197004102
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C7 H3 Cl5'
_chemical_formula_sum            'C7 H3 Cl5'
_chemical_formula_weight         264.4
_chemical_melting_point          497
_chemical_name_systematic
;
Pentachlorotolune
;
_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.
_cell_angle_beta                 91.730(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.0900(8)
_cell_length_b                   3.8472(4)
_cell_length_c                   14.883(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      11.8
_cell_volume                     463.01(9)
_computing_cell_refinement       'CAD4-VAX (ENRAF-Nonius, 1988)'
_computing_data_collection       'CAD4-VAX (ENRAF-Nonius, 1988)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'ENRAF-Nonius CAD4-VAX diffractometer'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1055
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.50
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   ' based on 10 \y scans (CAMEL; Flack, 1977)'
_exptl_absorpt_process_details   'based on 10 psi scans (Flack, 1977)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.90
_exptl_crystal_density_meas      ?
_exptl_crystal_description
;
Needle
;
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.175
_refine_ls_goodness_of_fit_obs   1.404
_refine_ls_hydrogen_treatment    'H atoms omitted'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1055
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.174
_refine_ls_restrained_S_obs      1.403
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1[σ²(Fo²)+(0.0820P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1611
_refine_ls_wR_factor_obs         0.1454
_reflns_number_observed          626
_reflns_number_total             1055
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr0519.cif
_cod_data_source_block           PCTxtl1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1[\s^2^(Fo^2^)+(0.0820P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1[\s^2^(Fo^2^)+(0.0820P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        463.02(9)
_cod_database_code               2101876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 0.023(2) 0.043(2) 0.046(2) 0.003(2) -0.0024(15) 0.004(2)
C2 0.031(2) 0.045(2) 0.040(2) 0.007(2) 0.001(2) 0.003(2)
C3 0.028(2) 0.037(2) 0.050(2) 0.003(2) -0.008(2) 0.003(2)
Cl1 0.0293(7) 0.0822(11) 0.0711(10) -0.0066(6) 0.0070(6) 0.0139(8)
C4 0.0293(7) 0.0822(11) 0.0711(10) -0.0066(6) 0.0070(6) 0.0139(8)
Cl2 0.0561(10) 0.1008(14) 0.0424(9) 0.0051(8) 0.0052(6) -0.0009(7)
C5 0.0561(10) 0.1008(14) 0.0424(9) 0.0051(8) 0.0052(6) -0.0009(7)
Cl3 0.0420(8) 0.0679(10) 0.0616(9) -0.0070(7) -0.0189(6) -0.0088(7)
C6 0.0420(8) 0.0679(10) 0.0616(9) -0.0070(7) -0.0189(6) -0.0088(7)
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_type_symbol
C1 -0.1511(5) -0.1104(11) 0.0307(3) 0.0376(9) Uani d . 1 C
C2 -0.0309(5) 0.0185(10) 0.0913(3) 0.0386(9) Uani d . 1 C
C3 0.1215(5) 0.1271(10) 0.0591(3) 0.0387(9) Uani d . 1 C
Cl1 -0.3370(2) -0.2509(4) 0.06995(10) 0.0607(6) Uani d P 0.849(5) Cl
C4 -0.3117(2) -0.2317(4) 0.06461(10) 0.0607(6) Uani d PR 0.151(5) C
Cl2 -0.0701(2) 0.0431(5) 0.20348(10) 0.0663(7) Uani d P 0.813(7) Cl
C5 -0.0648(2) 0.0398(5) 0.18819(10) 0.0663(7) Uani d PR 0.187(7) C
Cl3 0.2691(2) 0.2848(4) 0.13359(10) 0.0576(6) Uani d P 0.838(5) Cl
C6 0.2489(2) 0.2632(4) 0.12342(10) 0.0576(6) Uani d PR 0.162(5) C
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'
H H 0.0000 0.0000 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
C3 C1 C2 3 120.6(4) no
C1 C2 C3 . 119.2(4) no
C1 C3 C2 3 120.2(4) no
C2 C1 Cl1 . 119.5(3) no
C3 C1 Cl1 3 119.9(3) no
C1 C2 Cl2 . 120.2(3) no
C3 C2 Cl2 . 120.6(3) no
C2 C3 Cl3 . 119.2(3) no
C1 C3 Cl3 3 120.6(3) no
C3 C1 C4 3 120.0(3) no
C2 C1 C4 . 119.5(3) no
C1 C2 C5 . 120.2(3) no
C3 C2 C5 . 120.6(3) no
C1 C3 C6 3 120.6(3) no
C2 C3 C6 . 119.2(4) no
C4 C1 Cl1 . 0.01(14) no
C5 C2 Cl2 . 0.01(15) no
C6 C3 Cl3 . 0.01(12) no
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
C1 C2 . 1.398(5) yes
C2 C3 . 1.400(5) yes
C3 C1 3 1.367(6) yes
Cl1 C1 . 1.717(4) yes
Cl2 C2 . 1.711(4) yes
Cl3 C3 . 1.715(4) yes
C4 C1 . 1.483(4) yes
C5 C2 . 1.478(4) yes
C6 C3 . 1.481(4) yes
