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_4302769
_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            'C30 H34 Co1.5 Fe2 N O15'
_chemical_formula_weight         848.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.5040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7239(7)
_cell_length_b                   15.0724(8)
_cell_length_c                   15.8600(8)
_cell_measurement_reflns_used    7600
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.324
_cell_measurement_theta_min      2.324
_cell_volume                     3270.5(3)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'SMART, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'X-SEED, 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 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1734
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0679P)^2^+0.1846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                6168
_reflns_number_total             7801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900816h_si_002_4.cif
_cod_data_source_block           c:\sayonx\06176\06176\6176sq
_cod_original_formula_sum        'C30 H34 Co1.50 Fe2 N O15'
_cod_database_code               4302769