Relations between compression and thermal contraction in 1,2,4-trichlorobenzene and melting of trichlorobenzene isomers
Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej; CrystEngComm 17 (2015) 3446–; doi:10.1039/C4CE02289K

data_7220020
_publ_section_title
;
 Relations between compression and thermal contraction in
 1,2,4-trichlorobenzene and melting of trichlorobenzene isomers
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3446
_journal_paper_doi               10.1039/C4CE02289K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C6 H3 Cl3'
_chemical_formula_sum            'C6 H3 Cl3'
_chemical_formula_weight         181.43
_chemical_melting_point          290.07
_chemical_name_systematic
; 
 1,2,4-trichlorobenzene 
;
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-23 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.665(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   3.7998(4)
_cell_length_b                   26.683(3)
_cell_length_c                   13.4964(13)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      3.02
_cell_volume                     1366.9(2)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2010)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2010)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2010)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur Eos'
_diffrn_measurement_method       \w-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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Correction for absorption was made using CrysAlisPro,
Agilent Technologies, 2010.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;  
 calc w=1/[\s\^2\^(Fo\^2\^)+(0.0622P)\^2\^+0.6762P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                2053
_reflns_number_total             2419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02289k2.cif
_cod_data_source_block           124TCB_100K
_cod_depositor_comments
'Adding full bibliography for 7220019--7220022.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7220020