Triethylenetetraminehexaacetic Acid Complex of Lead
Thompson, Julia A.; Scott, Brian L.; Sauer, Nancy N.; Acta Crystallographica Section C 54 (1998) 734–736; doi:10.1107/S0108270197018428

data_2007335
_publ_section_title
;
 Triethylenetetraminehexaacetic Acid Complex of Lead
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              734
_journal_page_last               736
_journal_paper_doi               10.1107/S0108270197018428
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
;
Na4 [Pb2 (C18 H24 N2 O12)](N O3)2, 10H2 O
;
_chemical_formula_moiety
;
C18 H24 N6 O18, Pb2, Na4, (N O3)2, (H2 O)10
;
_chemical_formula_sum            'C18 H44 N6 Na4 O28 Pb2'
_chemical_formula_weight         1298.9
_chemical_name_common
;
 tetrasodium triethylenetetraminehexaacetic acid
 dilead nitrate decahydrate
;
_chemical_name_systematic
;
tetrasodium
[\m~2~-[3,6,9,12-tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioato-]
]-dilead dinitrate decahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.700(10)
_cell_angle_beta                 87.540(10)
_cell_angle_gamma                69.450(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2000(10)
_cell_length_b                   10.2430(10)
_cell_length_c                   11.2300(10)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      13
_cell_volume                     976.0(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4/PC'
_diffrn_measurement_method       '\w scans'
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6084
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        3.21
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.76
_exptl_absorpt_correction_T_max  0.246
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   '\y scan (XEMP; Siemens, 1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.58
_refine_diff_density_min         -2.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_obs          .0308
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.4283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0786
_refine_ls_wR_factor_obs         .0752
_reflns_number_observed          4805
_reflns_number_total             5243
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1076.cif
_cod_data_source_block           xr21
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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^)+(0.0478P)^2^+0.4283P] 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^)+(0.0478P)^2^+0.4283P] 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               2007335