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_4312251
_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_compound_source        'local laboratory'
_chemical_formula_moiety
;
C40 H40 Cd Cl2 Cu2 N4 O8, 6(C4 H8 O), 0.5(H2 O)
;
_chemical_formula_sum            'C64 H89 Cd Cl2 Cu2 N4 O14.5'
_chemical_formula_weight         1456.77
_chemical_name_common
;
Cadmium chloride-copper(II) pyridylacetylacetonate (1:2)
tetrahydrofuran solvate hydrate'
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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
_cell_angle_beta                 106.040(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.768(7)
_cell_length_b                   21.903(8)
_cell_length_c                   7.817(3)
_cell_measurement_reflns_used    3364
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     3582(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12892
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.85
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0014(5)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1254P)^2^+11.8842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.181
_refine_ls_wR_factor_ref         0.195
_reflns_number_gt                2892
_reflns_number_total             3624
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic048992nsi20040727_125901_2.cif
_cod_data_source_block           M'MOF_2_CdCl2-Cu(Pyac)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_original_formula_sum        'C64 H89 Cd Cl2 Cu2 N4 O14.50'
_cod_database_code               4312251