Pb(NO~3~)~2~(EO3), where EO3 is Triethylene Glycol
Lashgari, Koroush; Kritikos, Mikael; Lashgari, Kianosh; Westin, Gunnar; Acta Crystallographica Section C 54 (1998) 1794–1797; doi:10.1107/S0108270198008312

data_2007995
_publ_section_title
;
 Pb(NO~3~)~2~(EO3), where EO3 is Triethylene Glycol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1794
_journal_page_last               1797
_journal_paper_doi               10.1107/S0108270198008312
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Pb (N O3)2 (C6 H14 O4)]'
_chemical_formula_sum            'C6 H14 N2 O10 Pb'
_chemical_formula_weight         481.38
_chemical_melting_point          378
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'STADI4, SHELXL'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.935(2)
_cell_length_b                   15.733(7)
_cell_length_c                   18.372(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    223.0(10)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      9.2
_cell_volume                     2582.6(14)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      223.0(10)
_diffrn_measurement_device_type  'Stoe four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3784
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        19.1
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.115
_exptl_absorpt_correction_T_max  0.218
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   'integration (XSHAPE; Stoe & Cie, 1996c)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_refine_diff_density_max         2.092
_refine_diff_density_min         -1.616
_refine_ls_extinction_coef       0.00231(14)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_obs          0.046
_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^)+( 0.052P)^2^+15.956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.111
_refine_ls_wR_factor_obs         0.099
_reflns_number_observed          2170
_reflns_number_total             2969
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1021.cif
_cod_data_source_block           pb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 'calc w = 1/[\s^2^(Fo^2^)+(
0.052P)^2^+15.956P] 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^)+( 0.052P)^2^+15.956P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2582.9(12)
_cod_database_code               2007995
_cod_database_fobs_code          2007995