Selective Metal Substitution for the Preparation of Heterobimetallic Microporous Coordination Polymers
Stephen R. Caskey; Adam J. Matzger; Inorganic Chemistry 47 (2008) 7942–7944; doi:10.1021/ic8007427

data_4305798
_publ_contact_author_address
'Dept. of Chem., University of Michigan, 930 N. University, Ann Arbor, MI 48109'
_publ_contact_author_email       matzger@umich.edu
_publ_contact_author_fax         '(734) 647-4865'
_publ_contact_author_name        'Adam J. Matzger'
_publ_contact_author_phone       '(734) 615-6627'
_publ_section_title
;
Selective Metal Substitution for the Preparation of Heterobimetallic
Microporous Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7942
_journal_page_last               7944
_journal_paper_doi               10.1021/ic8007427
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C59 H35 N Ni O13 Zn2, C3 H13 N O'
_chemical_formula_sum            'C62 H48 N2 Ni O14 Zn2'
_chemical_formula_weight         1234.47
_chemical_melting_point          ?
_chemical_name_common            Ni/Zn-MOF-39
_chemical_name_systematic
; 
 Ni/Zn-MOF-39 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   17.0544(3)
_cell_length_b                   22.1816(4)
_cell_length_c                   24.8632(5)
_cell_measurement_reflns_used    59487
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      66.6
_cell_measurement_theta_min      6.5
_cell_volume                     9405.6(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'CrystalStructure 3.8'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-SPIDER'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83887
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         6.55
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Higashi, T. (1995). Program for Absorption Correction.
 Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.489
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00027(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         8504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0630
_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^)+(0.1289P)^2^+5.0694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                6775
_reflns_number_total             8504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007427_si_001_4.cif
_cod_data_source_block           Ni/Zn-MOF-39
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4305798