Bis(μ-iminodiacetato)bis[(2,2'-diamino-4,4'-bi-1,3-thiazole)lead(II)] tetrahydrate
Du, Mei; Liu, Bing-Xin; Nie, Jing-Jing; Xu, Duan-Jun; Acta Crystallographica Section E 66 (2010) m343–m344; doi:10.1107/S1600536810006926

data_2225335
_publ_section_title
;
 Bis(\m-iminodiacetato)bis[(2,2'-diamino-4,4'-bi-1,3-thiazole)lead(II)]
 tetrahydrate
;
_journal_coeditor_code           NG2733
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m343
_journal_page_last               m344
_journal_paper_doi               10.1107/S1600536810006926
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pb2 (C4 H5 N O4)2 (C6 H6 N4 S2)2], 4H2 O'
_chemical_formula_moiety         'C20 H22 N10 O8 Pb2 S4, 4(H2 O)'
_chemical_formula_sum            'C20 H30 N10 O12 Pb2 S4'
_chemical_formula_weight         1145.16
_chemical_name_systematic
;
Bis(\m-iminodiacetato)bis[(2,2'-diamino-4,4'-bi-1,3-thiazole)lead(II)]
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.0732(12)
_cell_angle_beta                 67.4141(15)
_cell_angle_gamma                69.0690(12)
_cell_formula_units_Z            1
_cell_length_a                   9.2241(8)
_cell_length_b                   9.8526(9)
_cell_length_c                   10.6380(11)
_cell_measurement_reflns_used    4336
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.1
_cell_volume                     829.54(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5960
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.459
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+0.7917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                2745
_reflns_number_total             2878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2733.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2225335
_cod_database_fobs_code          2225335