2:1 Complex of <i>N</i>,<i>N</i>',<i>N</i>''-Trimethylnitrilotriacetamide and Pb(NO~3~)~2~
Skrzypczak-Jankun, Ewa; Acta Crystallographica Section C 53 (1997) 579–581; doi:10.1107/S0108270197000693

data_2006119
_publ_section_title
;
 2:1 Complex of
 <i>N</i>,<i>N</i>',<i>N</i>''-Trimethylnitrilotriacetamide and
 Pb(NO~3~)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              579
_journal_page_last               581
_journal_paper_doi               10.1107/S0108270197000693
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pb (C9 H18 N4 O3)2] (N O3)2'
_chemical_formula_structural     '[ N(CH~2~CONHCH~3~)~3~]~2~, Pb(NO~3~)~2~'
_chemical_formula_sum            'C18 H36 N10 O12 Pb'
_chemical_formula_weight         791.74
_chemical_name_systematic
;
bis-nitrilotriacet-N-amide : lead (II) nitrate
;
_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                 113.680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.148(2)
_cell_length_b                   20.749(3)
_cell_length_c                   13.026(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     3006.9(8)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN CIF IN'
_computing_structure_refinement  'MolEN LSFM'
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6349
_diffrn_reflns_theta_max         25.99
_diffrn_standards_decay_%        -6.03
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.720
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4251
_refine_diff_density_min         -0.1857
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4109
_refine_ls_R_factor_obs          .028
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .035
_reflns_number_observed          4109
_reflns_number_total             6060
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            fr1025.cif
_cod_data_source_block           9206P
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(Fo^2^) +
0.0016Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3007.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006119