Two New (3,6)-Connected Frameworks Based on an Unsymmetrical Tritopic Pyridyldicarboxylate Ligand and Co2Dimer: Structures, Magnetic, and Sorption Properties
Hou, Lei; Liu, Bin; Jia, Li-Na; Wei, Lei; Wang, Yao-Yu; Shi, Qi-Zhen; Crystal Growth & Design 13 (2013) 701–; doi:10.1021/cg301413u

data_4507266
_publ_section_title
;
 Two New (3,6)-Connected Frameworks Based on an Unsymmetrical Tritopic
 Pyridyldicarboxylate Ligand and Co2Dimer: Structures, Magnetic, and
 Sorption Properties
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              701
_journal_paper_doi               10.1021/cg301413u
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C52 H44 Co4 N4 O24'
_chemical_formula_weight         1344.63
_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                106.593(6)
_cell_angle_beta                 96.038(6)
_cell_angle_gamma                92.975(6)
_cell_formula_units_Z            2
_cell_length_a                   6.404(3)
_cell_length_b                   16.046(7)
_cell_length_c                   25.698(11)
_cell_measurement_reflns_used    1916
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.65
_cell_volume                     2507.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13455
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.8964
_exptl_absorpt_correction_T_min  0.7674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         9565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0707
_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^)+(0.1836P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                6167
_reflns_number_total             9565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301413u_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        2507.5(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507266