Pentachlorotoluene: Rotational and Compositional Disorder
Brock, C. P.; Fu, Y.; Acta Crystallographica Section B 53 (1997) 613–619; doi:10.1107/S0108768197004102

data_2101877
_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
;
Pentachlorotoluene
;
_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                 91.78(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.102(2)
_cell_length_b                   3.8570(10)
_cell_length_c                   14.913(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      11.4
_cell_volume                     465.80(19)
_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       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1059
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.50
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.46
_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    1.89
_exptl_crystal_density_meas      ?
_exptl_crystal_description
;
Needles.
;
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.127
_refine_ls_goodness_of_fit_obs   1.208
_refine_ls_hydrogen_treatment    'H atoms omitted'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1059
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.207
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_obs          0.0387
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1268
_refine_ls_wR_factor_obs         0.1158
_reflns_number_observed          785
_reflns_number_total             1059
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr0519.cif
_cod_data_source_block           PCTxtl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0120P] 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^)+(0.0810P)^2^+0.0120P] 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        465.8(2)
_cod_database_code               2101877