2,4,6-Trichlorobenzoic Acid: Structure and Hydrogen-Bonding Pattern
Lalancette, R. A.; Stringer, J. A.; Coté, M. L.; Acta Crystallographica Section C 52 (1996) 1801–1804; doi:10.1107/S0108270196001369

data_2005177
_publ_section_title
;
 2,4,6-Trichlorobenzoic Acid: Structure and Hydrogen-Bonding Pattern
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1801
_journal_page_last               1804
_journal_paper_doi               10.1107/S0108270196001369
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C7 H3 Cl3 O2'
_chemical_formula_sum            'C7 H3 Cl3 O2'
_chemical_formula_weight         225.5
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.779(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   7.2590(10)
_cell_length_b                   12.204(2)
_cell_length_c                   30.275(3)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      11.1
_cell_volume                     2681.8(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8305
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        5.53
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.98
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   'Face-indexed numerical'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      1.674(2)
_exptl_crystal_density_method    'floatation in cyclohexane/CBrCl~3~'
_exptl_crystal_description       Trapezoid
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       '\c = 0.0006(1)'
_refine_ls_extinction_method     F^*^=F/[1.0+0.002\cF^2^/sin(2\q)]^1/4^
_refine_ls_goodness_of_fit_obs   1.03
_refine_ls_number_parameters     336
_refine_ls_number_reflns         2551
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.130
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2551
_reflns_number_total             6172
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            pt1041.cif
_cod_data_source_block           lalancette
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2681.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005177