A Nanoporous Ag-Fe Mixed-Metal-Organic Framework Exhibiting Single-Crystal-to-Single-Crystal Transformations upon Guest Exchange
Yixun Zhang; Banglin Chen; Frank R. Fronczek; Andrew W. Maverick; Inorganic Chemistry 47 (2008) 4433–4435; doi:10.1021/ic800183v

data_4305000
_publ_section_title
;
A Nanoporous Ag-Fe Mixed-Metal-Organic Framework Exhibiting
Single-Crystal-to-Single-Crystal Transformations upon Guest Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4433
_journal_page_last               4435
_journal_paper_doi               10.1021/ic800183v
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety
'2(C30 H30 Fe N3 O6), 3(Ag N O3), 6(C6 H5 Br)'
_chemical_formula_sum            'C96 H90 Ag3 Br6 Fe2 N9 O21'
_chemical_formula_weight         2620.54
_chemical_name_common
;
 Silver nitrate-iron(III) pyridylacetylacetonate
 bromobenzene solvate (3:2:6)
;
_chemical_name_systematic
;
 Tris[nitratosilver]bis[tris-[3-(4-pyridinyl)-
 2,4-pentanedionato]iron], compound with bromobenzene (1:6)
;
_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                94.37(3)
_cell_angle_beta                 95.32(3)
_cell_angle_gamma                100.51(2)
_cell_formula_units_Z            1
_cell_length_a                   7.788(4)
_cell_length_b                   15.728(9)
_cell_length_c                   22.439(15)
_cell_measurement_reflns_used    4964
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.5
_cell_volume                     2679(3)
_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      110
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1136
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19823
_diffrn_reflns_theta_full        21.4
_diffrn_reflns_theta_max         21.44
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.109
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.48
_refine_diff_density_min         -1.25
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         19823
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.845
_refine_ls_R_factor_all          0.197
_refine_ls_R_factor_gt           0.139
_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^)+(0.1190P)^2^+3.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.361
_refine_ls_wR_factor_ref         0.382
_reflns_number_gt                12920
_reflns_number_total             19823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic800183v-file004_3.cif
_cod_data_source_block           M'MOF2b_Fe2Ag3-6PhBr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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      'P -1 '
_cod_database_code               4305000