Synthesis and characterization of two self-catenated networks and one case of pcu topology based on the mixed ligands
Li, Lian-Jie; Qin, Chao; Wang, Xin-Long; Shao, Kui-Zhan; Su, Zhong-Min; Liu, Peng-Jun; CrystEngComm 14 (2012) 4205–; doi:10.1039/c2ce06451k

data_7207952
_publ_section_title
;
 Synthesis and characterization of two self-catenated networks and one
 case of pcu topology based on the mixed ligands
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4205
_journal_paper_doi               10.1039/c2ce06451k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C45 H33 N2 O18 Zn3'
_chemical_formula_sum            'C45 H33 N2 O18 Zn3'
_chemical_formula_weight         1085.84
_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                79.9710(17)
_cell_angle_beta                 64.3890(15)
_cell_angle_gamma                71.2760(15)
_cell_formula_units_Z            2
_cell_length_a                   13.0060(13)
_cell_length_b                   13.6370(14)
_cell_length_c                   14.1040(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2134.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.1201
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10810
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0009(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0555P)^2^+2.2314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                4035
_reflns_number_total             7380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06451k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207952