New Three-Dimensional Metal-Organic Framework with Heterometallic [Fe-Ag] Building Units: Synthesis, Crystal Structure, and Functional Studies
Sanjit Nayak; Klaus Harms; Stefanie Dehnen; Inorganic Chemistry 50 (2011) 2714–2716; doi:10.1021/ic1019636

data_4324752
_publ_section_title
;
 New Three-Dimensional Metal-Organic Framework with Heterometallic [Fe-Ag]
 Building Units: Synthesis, Crystal Structure, and Functional Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2714
_journal_page_last               2716
_journal_paper_doi               10.1021/ic1019636
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C27 H24 Ag2 Fe2 N10 O12, 3(C H4 O), 2(Cl O4)'
_chemical_formula_sum            'C30 H36 Ag2 Cl2 Fe2 N10 O23'
_chemical_formula_weight         1303.03
_chemical_name_systematic        ?
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.938(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.781(3)
_cell_length_b                   8.0506(6)
_cell_length_c                   18.6868(13)
_cell_measurement_reflns_used    5957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      1.3
_cell_volume                     4795.0(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2T'
_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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.1874
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9346
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

R. H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38. 

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       prism
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                2947
_reflns_number_total             5893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019636_si_002.cif
_cod_data_source_block           cc
_cod_original_cell_volume        4795.0(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4324752