Novel Pb(ii) coordination frameworks: synthesis, crystal structures and unusual third-order nonlinear optical propertiesElectronic supplementary information (ESI) available: crystal packing diagram of complex 2. See http://www.rsc.org/suppdata/jm/b3/b315682f/
Sui, Bin; Zhao, Wei; Ma, Guohong; Okamura, Taka-aki; Fan, Jian; Li, Yi-Zhi; Tang, Sing-Hai; Sun, Wei-Yin; Ueyama, Norikazu; Journal of Materials Chemistry 14 (2004) 1631–; doi:10.1039/b315682f

data_7204812
_publ_section_title
;
 Novel Pb(ii) coordination frameworks: synthesis, crystal structures
 and unusual third-order nonlinear optical propertiesElectronic
 supplementary information (ESI) available: crystal packing diagram of
 complex 2. See http://www.rsc.org/suppdata/jm/b3/b315682f/
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1631
_journal_paper_doi               10.1039/b315682f
_journal_volume                  14
_journal_year                    2004
_chemical_formula_moiety         'C34 H32 N12 O0 Pb2 S4'
_chemical_formula_sum            'C34 H32 N12 O0 Pb2 S4'
_chemical_formula_weight         1151.34
_chemical_name_systematic
;
[Pb(dimb)(SCN)2]
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.804(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.968(2)
_cell_length_b                   10.0376(18)
_cell_length_c                   16.579(3)
_cell_measurement_reflns_used    777
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.110
_cell_measurement_theta_min      2.373
_cell_volume                     1989.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11717
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    8.704
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (BRUKER 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0380P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                2496
_reflns_number_total             4671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315682f.txt
_cod_data_source_block           2
_cod_database_code               7204812