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_4307644
_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
;
 C64 H60 Cl4 Cu4 N12 O2 2+
;
_chemical_formula_sum            'C64 H60 Cl4 Cu4 N12 O2'
_chemical_formula_weight         1768.64
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.869(3)
_cell_length_b                   27.292(5)
_cell_length_c                   12.241(4)
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.87
_cell_volume                     3823.9(18)
_computing_cell_refinement       'TwinSolve v.1.60 (Svensson, 2005)'
_computing_data_collection       'SMART v.5.628  (Bruker, 2002)'
_computing_data_reduction        'TwinSolve v.1.60'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source
;
 Beamline I711 at the MAX-II storage ring: MAX-Lab, Lund, Sweden
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8970
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5658
_diffrn_reflns_theta_full        31.90
_diffrn_reflns_theta_max         31.90
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TwinSolve v.1.60 (Svensson, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0689
_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^)+(0.1115P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                1859
_reflns_number_total             3142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic062131ssi20061110_025004_5.cif
_cod_data_source_block           3_squeezed
_cod_depositor_comments
;

2021-10-24
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C64 H60 Cl10 Cu4 N12 O2 Zn2'
_cod_original_formula_weight         1768.64
_cod_original_formula_moiety
;
 C64 H60 Cl4 Cu4 N12 O2 2+, Cl6 Zn2 2-
;
_cod_original_cell_volume        3823.9(17)
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               4307644