Impact of halogen⋯halogen interaction on the mechanical motion of a 3D Pb(II) coordination polymer of elusive topology.
Khan, Samim; Naaz, Sanobar; Ahmad, Shamim; Gomila, Rosa M.; Chanthapally, Anjana; Frontera, Antonio; Mir, Mohammad Hedayetullah; Chemical communications (Cambridge, England) 60 (2024) 10370–10373; doi:10.1039/d4cc03746d

data_7133470
_publ_section_title
;
 Impact of halogen&#x22ef;halogen interaction on the mechanical motion of
 a 3D Pb(II) coordination polymer of elusive topology.
;
_journal_issue                   75
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10370
_journal_page_last               10373
_journal_paper_doi               10.1039/d4cc03746d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C16 H7 Cl4 O9.5 Pb2'
_chemical_formula_weight         907.42
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-10 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   19.6265(4)
_cell_length_b                   19.6265(4)
_cell_length_c                   13.3507(3)
_cell_measurement_reflns_used    20747
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.062
_cell_measurement_theta_min      1.940
_cell_volume                     4453.69(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20731
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.062
_diffrn_reflns_theta_min         1.940
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    17.583
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.045
_exptl_crystal_description       needle
_exptl_crystal_F_000             3699
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.519
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0232
_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/[\s^2^(Fo^2^)+(0.0182P)^2^+86.6868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2028
_reflns_number_total             2180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03746d4.cif
_cod_data_source_block           PbSK50_BI
_cod_depositor_comments
'Adding full bibliography for 7133470--7133472.cif.'
_cod_original_cell_volume        4453.7(2)
_cod_original_formula_sum        'C16 H7 Cl4 O9.50 Pb2 '
_cod_database_code               7133470
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.077
_shelx_estimated_absorpt_t_max   0.272
_shelx_res_checksum              64802
_shelx_hkl_checksum              83508