(Nitrato-κ<i>O</i>){<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis[(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)methyl]cyclohexane-1,2-diamine}lead(II) hemiaqua{<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis[(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)methyl]cyclohexane-1,2-diamine}lead(II) trinitrate dihydrate
Xiao, Zuo-an; Jiang, Ting-ting; Acta Crystallographica Section E 67 (2011) m1854–m1855; doi:10.1107/S1600536811050082

data_2232835
_publ_section_title
;
 (Nitrato-\k<i>O</i>){<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis[(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)methyl]cyclohexane-1,2-diamine}lead(II)
 hemiaqua{<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis[(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)methyl]cyclohexane-1,2-diamine}lead(II)
 trinitrate dihydrate
;
_journal_coeditor_code           LH5344
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1854
_journal_page_last               m1855
_journal_paper_doi               10.1107/S1600536811050082
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Pb (N O3) (C38 H38 N10)] [Pb (C38 H38 N10) (H2 O)0.5] (N O3)3, 2H2 O'
_chemical_formula_moiety
'C38 H38 N11 O3 Pb +, C38 H39 N10 O0.5 Pb 2+, 3(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C76 H81 N24 O14.5 Pb2'
_chemical_formula_weight         1978.0
_chemical_name_systematic
;
(Nitrato-\k<i>O</i>){<i>N</i>,<i>N</i>,<i>N'</i>,<i>N'</i>-tetrakis[(1<i>H</i>-
benzimidazol-2-yl-\k<i>N</i>^3^)methyl]cyclohexane-1,2-diamine}lead(II)
hemiaqua{<i>N</i>,<i>N</i>,<i>N'</i>,<i>N'</i>-tetrakis[(1<i>H</i>-
benzimidazol-2-yl-\k<i>N</i>^3^)methyl]cyclohexane-1,2-diamine}lead(II)
trinitrate dihydrate
;
_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                64.5160(10)
_cell_angle_beta                 81.957(2)
_cell_angle_gamma                79.6750(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5485(8)
_cell_length_b                   18.5378(11)
_cell_length_c                   19.2839(12)
_cell_measurement_reflns_used    6234
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.29
_cell_volume                     3973.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41656
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_T_max  0.6724
_exptl_absorpt_correction_T_min  0.4793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.807
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         15546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                11020
_reflns_number_total             15546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5344.cif
_cod_data_source_block           I
_cod_database_code               2232835
_cod_database_fobs_code          2232835