Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction
George, Janine; Wang, Ai; Deringer, Volker L.; Wang, Ruimin; Dronskowski, Richard; Englert, Ulli; CrystEngComm 17 (2015) 7414–; doi:10.1039/C5CE01219H

data_7221872
_publ_section_title
;
 Anisotropic displacement parameters from dispersion-corrected DFT methods
 and their experimental validation by temperature-dependent X-ray
 diffraction
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7414
_journal_paper_doi               10.1039/C5CE01219H
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C5 Cl5 N'
_chemical_formula_sum            'C5 Cl5 N'
_chemical_formula_weight         251.31
_chemical_name_common            C5CL5N_150K
_chemical_name_systematic        Pentachloropyridine
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-11 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.704(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3191(16)
_cell_length_b                   5.1827(16)
_cell_length_c                   14.894(5)
_cell_measurement_reflns_used    1894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.78
_cell_volume                     404.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2934
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.733
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.904
_diffrn_reflns_theta_min         2.775
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 639 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.16(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1894
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0598P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_full    0.736
_reflns_Friedel_fraction_max     0.581
_reflns_number_gt                1769
_reflns_number_total             1894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01219h2.cif
_cod_data_source_block           C5CL5N_150K
_cod_depositor_comments
'Adding full bibliography for 7221871--7221875.cif.'
_cod_database_code               7221872
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.904
_shelxl_version_number           2013-2
_shelx_res_checksum              99526