Crystal structure of bis[(4-tert-butylbenzoato-k2O,O)-(4-tert-butylbenzoato-kO)]lead(IV), Pb[(CH3)3CC6H4COO]4
Jian-Tong Li; Juan Yang; Jun Dai; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 582–; doi:

data_8102519
_publ_section_title
;
 Crystal structure of
 bis[(4-tert-butylbenzoato-k2O,O)-(4-tert-butylbenzoato-kO)]lead(IV),
 Pb[(CH3)3CC6H4COO]4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              582
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         Pb[(CH3)CC6H4COO]4
_chemical_formula_sum            'C44 H52 O8 Pb'
_chemical_formula_weight         916.05
_chemical_name_systematic
; 
 di [(4-tert-butyl benzoato-<i>k</i>^2^ <i>O</i>,
<i>O&prime;</i>) (4-tert-butyl benzoato-<i>k O</i>)]lead(IV)
;
_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                100.6430(10)
_cell_angle_beta                 94.8220(10)
_cell_angle_gamma                98.7800(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2175(8)
_cell_length_b                   14.9222(14)
_cell_length_c                   18.1639(17)
_cell_measurement_reflns_used    8677
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.383
_cell_measurement_theta_min      2.297
_cell_volume                     2148.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25006
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.974
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9531
_refine_ls_number_restraints     1740
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                7995
_reflns_number_total             9531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2719.cff
_cod_data_source_block           ljt26
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_database_code               8102519