Topological Control in Heterometallic Metal-Organic Frameworks by Anion Templating and Metalloligand Design
Sara R. Halper; Loi Do; Jay R. Stork; Seth M. Cohen; Journal of the American Chemical Society 128 (2006) 15255–15268; doi:10.1021/ja0645483

data_4111129
_publ_section_title
;
 Topological Control in Heterometallic Metal-Organic Frameworks by Anion
 Templating and Metalloligand Design
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15255
_journal_page_last               15268
_journal_paper_doi               10.1021/ja0645483
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'C42 H30 Ag Fe N9, F6 P, 1.5(C6 H6), 3.5(C2 H3 N)'
_chemical_formula_sum            'C58 H43.5 Ag F6 Fe N12.5 P'
_chemical_formula_weight         1224.24
_chemical_name_common            MOF-Fe/AgPF~6~-1
_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                110.124(3)
_cell_angle_beta                 112.084(3)
_cell_angle_gamma                98.571(3)
_cell_formula_units_Z            2
_cell_length_a                   13.089(3)
_cell_length_b                   16.265(3)
_cell_length_c                   16.105(3)
_cell_measurement_reflns_used    6401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.28
_cell_volume                     2826.3(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23676
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.90491
_exptl_absorpt_correction_T_min  0.74562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         10208
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+2.8685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                7966
_reflns_number_total             10208
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0645483rom20060627_113302_05.cif
_cod_data_source_block           MOF-Fe/AgPF~6~-1
_cod_original_cell_volume        2826.3(9)
_cod_original_formula_sum        'C58 H43.50 Ag F6 Fe N12.50 P'
_cod_database_code               4111129