Dynamics and local ordering of pentachloronitrobenzene: a molecular-dynamics investigation.
Gebbia, Jonathan F.; Aristizabal, Andrés Henao; Negrier, Philippe; Aguilà, David; Tamarit, Josep Lluis; Pardo, Luis Carlos; Physical chemistry chemical physics : PCCP 25 (2023) 30553–30562; doi:10.1039/d3cp02633g

data_7247679
_publ_section_title
;
 Dynamics and local ordering of pentachloronitrobenzene: a
 molecular-dynamics investigation.
;
_journal_issue                   44
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              30553
_journal_page_last               30562
_journal_paper_doi               10.1039/d3cp02633g
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C6 Cl5 N1 O2'
_chemical_formula_sum            'C6 Cl5 N O2'
_chemical_formula_weight         295.32
_chemical_name_systematic        Pentachloronitrobenzene
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_audit_creation_date             2022-02-01
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-05-30 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.7160(12)
_cell_length_b                   8.7160(12)
_cell_length_c                   10.946(2)
_cell_measurement_reflns_used    1860
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      2.77
_cell_volume                     720.15(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  MD2M-Maatel
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7351
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         31.245
_diffrn_reflns_theta_min         3.364
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.09(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         805
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0429
_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^)+0.0462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                759
_reflns_number_total             805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp02633g2.cif
_cod_data_source_block           xprep
_cod_depositor_comments
'Adding full bibliography for 7247679--7247680.cif.'
_cod_original_cell_volume        720.1(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7247679
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.925
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.337(3)
 0.663(3)
2. Restrained distances
 O1-N1
 1.25 with sigma of 0.01
 O2-N1
 1.25 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C1, N1, O1, O2, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cl1(0.83333) N1(0.16666) O1(0.16666) O2(0.16666)
;
_shelx_res_checksum              25816
_olex2_submission_special_instructions 'No special instructions were received'