Functional Tetrametallic Linker Modules for Coordination Polymers and Metal-Organic Frameworks
Frank B. Johansson; Andrew D. Bond; Christine J. McKenzie; Inorganic Chemistry 46 (2007) 2224–2236; doi:10.1021/ic062131s

data_4307646
_publ_contact_author_address
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense
 Denmark
;
_publ_contact_author_email       adb@chem.sdu.dk
_publ_contact_author_fax         '+45 6615 8780'
_publ_contact_author_name        'Andrew D. Bond'
_publ_contact_author_phone       '+45 6650 2545'
_publ_section_title
;
Functional Tetrametallic Linker Modules for Coordination Polymers and
Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2224
_journal_page_last               2236
_journal_paper_doi               10.1021/ic062131s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
;
 C92 H80 Fe0.8 N12 O10 Zn3.2, 2.8(C24 H20 B) 
;
_chemical_formula_sum            'C159.2 H136 B2.8 Fe0.8 N12 O10 Zn3.2'
_chemical_formula_weight         2661.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.322(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.834(3)
_cell_length_b                   26.036(3)
_cell_length_c                   15.4807(18)
_cell_measurement_reflns_used    4695
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      16.48
_cell_measurement_theta_min      2.13
_cell_volume                     7971.6(17)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f scans'
_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  0.1291
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61921
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         8303
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1142
_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^)+(0.1898P)^2^+47.3887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3237
_refine_ls_wR_factor_ref         0.3723
_reflns_number_gt                4586
_reflns_number_total             8303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic062131ssi20061110_025004_7.cif
_cod_data_source_block           5
_cod_original_cell_volume        7971.8(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum
;
 C159.2 H136 B2.8 Fe0.8 N12 O10 Zn3.2
;
_cod_database_code               4307646