Syntheses and characterization of two novel tetranuclear lead(II) clusters self-assembled by hydrogen bonded interactions
Jennifer, Samson; Thomas Muthiah, Packianathan; Chemistry Central Journal 8 (2014) 39–; doi:10.1186/1752-153X-8-39

data_1516835
_publ_section_title
;
 Syntheses and characterization of two novel tetranuclear lead(II)
 clusters self-assembled by hydrogen bonded interactions
;
_journal_issue                   1
_journal_name_full               'Chemistry Central Journal'
_journal_page_first              39
_journal_paper_doi               10.1186/1752-153X-8-39
_journal_volume                  8
_journal_year                    2014
_chemical_formula_moiety         'C76 H48 Cl4 N8 O12 Pb4 S4'
_chemical_formula_sum            'C76 H48 Cl4 N8 O12 Pb4 S4'
_chemical_formula_weight         2364.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.427(2)
_cell_angle_beta                 72.489(2)
_cell_angle_gamma                84.915(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6469(4)
_cell_length_b                   12.2824(4)
_cell_length_c                   14.1122(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1905.87(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.70
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    9.124
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.4035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.917
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         12353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+3.3327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                8027
_reflns_number_total             12353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            10123_4704924412858298_MOESM1_ESM.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/BMC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516835