Formation of a tetranuclear supramolecule via non-covalent Pb•••Cl tetrel bonding interaction in a hemidirected lead(II) complex with a nickel(II) containing metaloligand
MIRDYA, SAIKAT; Frontera, Antonio; Chattopadhyay, Shouvik; CrystEngComm  (2019) –; doi:10.1039/C9CE01283D

data_7233875
_publ_section_title
;
 Formation of a tetranuclear supramolecule via non-covalent
 Pb&#x2022;&#x2022;&#x2022;Cl tetrel bonding interaction in a hemidirected
 lead(II) complex with a nickel(II) containing metaloligand
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01283D
_journal_year                    2019
_chemical_formula_moiety         'C25 H40 Cl N2 Ni O6 Pb S, C N S'
_chemical_formula_sum            'C26 H40 Cl N3 Ni O6 Pb S2'
_chemical_formula_weight         856.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-08-08 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.874(5)
_cell_length_b                   17.314(7)
_cell_length_c                   19.651(14)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.06
_cell_volume                     3335(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'BRUKER D8 QUEST DETECTOR AREA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40265
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    5.852
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1696
_refine_diff_density_max         2.947
_refine_diff_density_min         -2.927
_refine_diff_density_rms         0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7365
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0824
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.2836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4895
_reflns_number_total             7365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01283d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H80 Cl2 N6 Ni2 O12 Pb2 S4'
_cod_original_formula_weight         1712.14
_cod_original_formula_moiety         'C50 H80 Cl2 N4 Ni2 O12 Pb2 S2, 2(C N S)'
_cod_original_formula_units_Z            2
_cod_database_code               7233875
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              15134