Diaquadiphenylbis(<i>p</i>-toluenesulfonato)lead‒water (1/1)
Huber, F.; Remer, J.; Schürmann, M.; Acta Crystallographica Section C 50 (1994) 1913–1915; doi:10.1107/S0108270194007808

data_2010305
_publ_section_title
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 Diaquadiphenylbis(<i>p</i>-toluenesulfonato)lead--water (1/1)
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1913
_journal_page_last               1915
_journal_paper_doi               10.1107/S0108270194007808
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C26 H30 O9 Pb S2'
_chemical_formula_weight         757.81
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'IntTabC Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.144(2)
_cell_length_b                   11.328(3)
_cell_length_c                   32.658(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      7.7
_cell_volume                     2642.9(13)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            6187
_diffrn_reflns_theta_max         25.06
_diffrn_standards_decay_%        <+-3.4
_diffrn_standards_interval_count 300
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    6.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       block
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4689
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0293P)^2^] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0670
_reflns_number_observed          3724
_reflns_number_total             4689
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1085.cif
_cod_data_source_block           ka1085a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~^2^)+(0.0293P)^2^]
where P = (F~o~^2^+2F~c~^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^(F~o~^2^)+(0.0293P)^2^] where P =
(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2010305