Polymorphism and Inclusion Properties of Three-Dimensional Metal-Organometallic Frameworks Derived from a Terephthalate Sandwich Compound
Sayon A. Kumalah; K. Travis Holman; Inorganic Chemistry 48 (2009) 6860–6872; doi:10.1021/ic900816h

data_4302770
_publ_contact_author_address
;Department of Chemistry
240 Reiss Building
Georgetown University
37th & O st, NW
Washington, DC, 20057
;
_publ_contact_author_email       kth7@georgetown.edu
_publ_contact_author_name        'K.Travis Holman'
_publ_section_title
;
Polymorphism and Inclusion Properties of Three-Dimensional
Metal-Organometallic Frameworks Derived from a Terephthalate Sandwich
Compound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6860
_journal_page_last               6872
_journal_paper_doi               10.1021/ic900816h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C15 H17 Co0.75 Fe N0.5 O7.5'
_chemical_formula_weight         424.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                   13.596(2)
_cell_length_b                   14.676(2)
_cell_length_c                   17.160(2)
_cell_measurement_reflns_used    8467
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.419
_cell_measurement_theta_min      2.364
_cell_volume                     3424.0(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'X-SEE, L.Barbour (1999);http://x-seed.net/'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SMART platform CCD, Bruker'
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4161
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1990)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1734
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0712
_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^)+(0.1187P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                2303
_reflns_number_total             4161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900816h_si_002_5.cif
_cod_data_source_block           c:\sayonx\06029\6029sq
_cod_original_formula_sum        'C15 H17 Co0.75 Fe N0.50 O7.50'
_cod_database_code               4302770