Tris(acetato-<i>O</i>,<i>O</i>')(2,4-dimethoxyphenyl)lead(IV)
John Fawcett; Paul Jenkins; David R. Russell; Andrew J. Wood; Jan Wolters; Dick de Vos; Acta Crystallographica Section C 53 (1997) 1600–1602; doi:10.1107/S010827019700574X

data_2006713
_publ_section_title
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 Tris(acetato-<i>O</i>,<i>O</i>')(2,4-dimethoxyphenyl)lead(IV)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1600
_journal_page_last               1602
_journal_paper_doi               10.1107/S010827019700574X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pb (C8 H9 O2) (C2 H3 O2)3]'
_chemical_formula_moiety         'C14 H18 O8 Pb'
_chemical_formula_sum            'C14 H18 O8 Pb'
_chemical_formula_weight         521.47
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.520(10)
_cell_angle_beta                 101.760(10)
_cell_angle_gamma                105.970(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1230(10)
_cell_length_b                   10.580(2)
_cell_length_c                   10.981(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.8
_cell_volume                     867.1(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1995)'
_diffrn_ambient_temperature      190(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5829
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.764
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(ABSC in SHELXTL/PC; Sheldrick,  1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       tablet
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.733
_refine_diff_density_min         -3.335
_refine_ls_extinction_coef       0.0010(5)
_refine_ls_extinction_method     SHELXTL/PC
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.102
_refine_ls_wR_factor_obs         .095
_reflns_number_observed          4175
_reflns_number_total             4997
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1300.cif
_cod_data_source_block           96106
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0635P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006713