Tuning the lead complexes based on a double 1,10-phenanthroline derivative with versatile coordination behavior by dicarboxylates: from 0D nano-ring to an unprecedented 0D + 3D cocrystal
Wang, Xiu-Li; Guo, Zhi-Chao; Liu, Guo-Cheng; Qu, Yun; Yang, Song; Lin, Hong-Yan; Zhang, Ju-Wen; CrystEngComm 15 (2013) 551–; doi:10.1039/c2ce26399h

data_7208999
_publ_section_title
;
 Tuning the lead complexes based on a double 1,10-phenanthroline
 derivative with versatile coordination behavior by dicarboxylates: from
 0D nano-ring to an unprecedented 0D + 3D cocrystal
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              551
_journal_paper_doi               10.1039/c2ce26399h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C72 H64 N12 O14 Pb3'
_chemical_formula_weight         1942.92
_chemical_name_systematic
;
?
;
_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                86.729(5)
_cell_angle_beta                 84.156(5)
_cell_angle_gamma                79.526(5)
_cell_formula_units_Z            2
_cell_length_a                   14.320(5)
_cell_length_b                   14.580(5)
_cell_length_c                   16.195(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.45
_cell_volume                     3305.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49449
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    7.701
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         12860
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0864P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                9397
_reflns_number_total             12860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26399h.txt
_cod_data_source_block           compound_3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208999