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_7133472
_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_moiety         'C8 H3.814 Cl2 O4.907 Pb'
_chemical_formula_sum            'C8 H3.814 Cl2 O4.907 Pb'
_chemical_formula_weight         456.52
_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_date             2023-04-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_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            18
_cell_length_a                   19.8059(2)
_cell_length_b                   19.8059(2)
_cell_length_c                   13.3701(2)
_cell_measurement_temperature    100.0(10)
_cell_volume                     4542.08(9)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_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 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1984
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.073
_diffrn_reflns_theta_min         4.193
_exptl_absorpt_coefficient_mu    37.458
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    3.015
_exptl_crystal_F_000             3727.8
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.087
_refine_diff_density_min         -14.092
_refine_diff_density_rms         0.972
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.832
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.1310
_refine_ls_shift/su_max          6.469
_refine_ls_shift/su_mean         0.590
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3811
_refine_ls_wR_factor_ref         0.3836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1782
_reflns_number_total             1837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03746d4.cif
_cod_data_source_block           pbsk50_AI_5h
_cod_depositor_comments
'Adding full bibliography for 7133470--7133472.cif.'
_cod_original_cell_volume        4542.07(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7133472
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.117
_shelx_estimated_absorpt_t_min   0.031
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
3.a Free rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7)
;
_shelx_res_checksum              45475
_shelx_hkl_checksum              59175
_olex2_submission_special_instructions 'No special instructions were received'