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_4111139
_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         'C84 H60 Ag2 B2 Co F8 Fe N18'
_chemical_formula_sum            'C84 H60 Ag2 B2 Co F8 Fe N18'
_chemical_formula_weight         1825.64
_chemical_name_common            MOF-CoFe/AgBF~4~-1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.939(6)
_cell_length_b                   12.335(3)
_cell_length_c                   33.458(7)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.55
_cell_volume                     11118(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            99449
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.84841
_exptl_absorpt_correction_T_min  0.76224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       block
_exptl_crystal_F_000             3676
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10174
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0738
_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^)+(0.1044P)^2^+5.9688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                6028
_reflns_number_total             10174
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0645483rom20060627_113302_15.cif
_cod_data_source_block           MOF-CoFe/AgBF~4~-1
_cod_database_code               4111139