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_4305795
_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         'C15 H15 Co N O10 S Zn'
_chemical_formula_sum            'C15 H15 Co N O10 S Zn'
_chemical_formula_weight         525.64
_chemical_melting_point          ?
_chemical_name_common            Co/Zn-BTEC
_chemical_name_systematic
; 
 Co/Zn-BTEC 
;
_space_group_IT_number           106
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      106
_symmetry_space_group_name_Hall  'P 4c -2ab'
_symmetry_space_group_name_H-M   'P 42 b c'
_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            8
_cell_length_a                   18.7107(3)
_cell_length_b                   18.7107(3)
_cell_length_c                   11.7603(2)
_cell_measurement_reflns_used    24946
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.6
_cell_measurement_theta_min      6.7
_cell_volume                     4117.17(12)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35605
_diffrn_reflns_theta_full        66.62
_diffrn_reflns_theta_max         66.62
_diffrn_reflns_theta_min         6.69
_exptl_absorpt_coefficient_mu    9.177
_exptl_absorpt_correction_T_max  0.159
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Higashi, T. (1995). Program for Absorption Correction.
 Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0772P)^2^+28.7992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                2617
_reflns_number_total             3412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007427_si_001_1.cif
_cod_data_source_block           Co/Zn-BTEC
_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 
;
_cod_original_cell_volume        4117.15(12)
_cod_database_code               4305795