(Benzyl <i>sym</i>-dibenzo-16-crown-5 ether)lead(II) Dinitrate
Lin, Ching-Shan; Liu, Lilian Kao; Ueng, Chuen-Her; Acta Crystallographica Section C 53 (1997) 574–576; doi:10.1107/S0108270196015739

data_2006098
_publ_section_title
;
 (Benzyl <i>sym</i>-dibenzo-16-crown-5 ether)lead(II) Dinitrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              574
_journal_page_last               576
_journal_paper_doi               10.1107/S0108270196015739
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pb (C26 H28 O6) (N1 O3)2]'
_chemical_formula_sum            'C26 H28 N2 O12 Pb'
_chemical_formula_weight         767.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 101.470(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.224(2)
_cell_length_b                   8.882(2)
_cell_length_c                   22.885(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.72
_cell_measurement_theta_min      11.15
_cell_volume                     2833.5(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1990)'
_computing_data_reduction        'NRCVAX (Larson et al., 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5114
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.06
_exptl_absorpt_correction_T_max  0.408
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type
'empirical from \y scans (Larson et al., 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.80
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.800
_refine_ls_extinction_coef       0.73(4)
_refine_ls_extinction_method     'Larson et al. (1990)'
_refine_ls_goodness_of_fit_obs   2.05
_refine_ls_hydrogen_treatment
'H atoms fixed with U~iso~ set 0.01\%A^2^ > U~eq~(C)'
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3252
_refine_ls_R_factor_obs          .035
_refine_ls_shift/esd_max         0.095
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .026
_reflns_number_observed          3252
_reflns_number_total             4975
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cf1121.cif
_cod_data_source_block           cf1121a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2833(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006098