#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:21:31 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171012 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/18/7221873.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7221873
loop_
_publ_author_name
'George, Janine'
'Wang, Ai'
'Deringer, Volker L.'
'Wang, Ruimin'
'Dronskowski, Richard'
'Englert, Ulli'
_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_100K
_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                 99.493(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3122(2)
_cell_length_b                   5.1770(2)
_cell_length_c                   14.8307(6)
_cell_measurement_reflns_used    1878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.46
_cell_measurement_theta_min      24.17
_cell_volume                     402.28(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29541
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         49.718
_diffrn_reflns_theta_min         2.785
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.075
_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         1.097
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Flack x determined using 2633 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         7455
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0419P)²+0.0822P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.833
_reflns_friedel_fraction_full    0.986
_reflns_friedel_fraction_max     0.819
_reflns_number_gt                6543
_reflns_number_total             7455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01219h2.cif
_cod_data_source_block           C5CL5N_100K
_cod_depositor_comments
'Adding full bibliography for 7221871--7221875.cif.'
_cod_database_code               7221873
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.904
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
Cl1 Cl 0.11089(8) 0.67833(10) 0.33158(3) 0.01608(7) Uani 1 1 d
Cl2 Cl 0.52677(8) 1.11133(10) 0.32314(3) 0.01650(8) Uani 1 1 d
Cl3 Cl 0.96263(9) 1.17687(8) 0.49186(3) 0.01503(6) Uani 1 1 d
Cl4 Cl 0.97371(8) 0.81227(10) 0.66087(3) 0.01657(7) Uani 1 1 d
Cl5 Cl 0.53729(9) 0.39356(9) 0.65500(3) 0.01629(7) Uani 1 1 d
C1 C 0.3566(3) 0.7247(3) 0.42143(11) 0.0118(2) Uani 1 1 d
C2 C 0.5391(3) 0.9172(3) 0.41700(11) 0.0116(2) Uani 1 1 d
C3 C 0.7333(3) 0.9459(3) 0.49222(12) 0.0118(2) Uani 1 1 d
C4 C 0.7382(3) 0.7843(3) 0.56807(11) 0.0118(2) Uani 1 1 d
C5 C 0.5450(3) 0.6008(3) 0.56445(11) 0.0119(2) Uani 1 1 d
N1 N 0.3599(3) 0.5715(3) 0.49341(10) 0.0126(2) Uani 1 1 d
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'
N N 0.0061 0.0033 '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
N1 C1 C2 123.06(15)
N1 C1 Cl1 116.55(13)
C2 C1 Cl1 120.39(13)
C3 C2 C1 117.67(16)
C3 C2 Cl2 120.80(14)
C1 C2 Cl2 121.53(13)
C2 C3 C4 119.49(16)
C2 C3 Cl3 120.34(14)
C4 C3 Cl3 120.17(13)
C5 C4 C3 117.44(15)
C5 C4 Cl4 121.76(13)
C3 C4 Cl4 120.80(14)
N1 C5 C4 123.63(16)
N1 C5 Cl5 115.97(14)
C4 C5 Cl5 120.40(13)
C5 N1 C1 118.71(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C1 1.7213(16)
Cl2 C2 1.7093(17)
Cl3 C3 1.7077(18)
Cl4 C4 1.7063(17)
Cl5 C5 1.7247(17)
C1 N1 1.328(2)
C1 C2 1.400(3)
C2 C3 1.397(2)
C3 C4 1.399(2)
C4 C5 1.393(2)
C5 N1 1.326(2)
