Porous Cu-Cd Mixed-Metal-Organic Frameworks Constructed from Cu(Pyac)2{Bis[3-(4-pyridyl)pentane-2,4-dionato]copper(II)}
Banglin Chen; Frank R. Fronczek; Andrew W. Maverick; Inorganic Chemistry 43 (2004) 8209–8211; doi:10.1021/ic048992n

data_4312250
_publ_section_title
;
 Porous Cu-Cd Mixed-Metal-Organic Frameworks Constructed from
 Cu(Pyac)2{Bis[3-(4-pyridyl)pentane-2,4-dionato]copper(II)}
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8209
_journal_page_last               8211
_journal_paper_doi               10.1021/ic048992n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'(Cd N2 O6)2 (C20 H20 Cu N2 O4)3 (C H4 O)3 (H2 O)2'
_chemical_formula_sum            'C63 H76 Cd2 Cu3 N10 O29'
_chemical_formula_weight         1848.73
_chemical_name_common
;
Cadmium nitrate-copper(II) pyridylacetylacetonate (2:3)
methanol solvate hydrate
;
_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                111.732(6)
_cell_angle_beta                 111.661(5)
_cell_angle_gamma                94.909(6)
_cell_formula_units_Z            1
_cell_length_a                   13.817(2)
_cell_length_b                   15.205(2)
_cell_length_c                   17.044(2)
_cell_measurement_temperature    230(2)
_cell_volume                     2987.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25883
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.9127
_exptl_absorpt_correction_T_min  0.6794
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             935
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         13583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0484
_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^)+(0.1088P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                9393
_reflns_number_total             13583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048992nsi20040727_125901_1.cif
_cod_data_source_block           M'MOF_1_Cd(NO3)2-Cu(Pyac)2
_cod_database_code               4312250