A new layered metal-organic framework as a promising heterogeneous catalyst for olefin epoxidation reactions
Jingming Zhang; Ankush V. Biradar; Sanhita Pramanik; Thomas J. Emge; Tewodros Asefa; Jing Li; Chem.Commun. 48 (2012) 6541–; doi:10.1039/c2cc18127d

data_7107876
_publ_section_title
;
 A new layered metal-organic framework as a promising heterogeneous
 catalyst for olefin epoxidation reactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              6541
_journal_paper_doi               10.1039/c2cc18127d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C28 H18 O10 Co, 2(H2 O)'
_chemical_formula_sum            'C28 H22 Co O12'
_chemical_formula_weight         609.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.223(1)
_cell_angle_beta                 89.712(2)
_cell_angle_gamma                89.770(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5938(6)
_cell_length_b                   7.3333(7)
_cell_length_c                   25.306(2)
_cell_measurement_reflns_used    7801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.61
_cell_measurement_theta_min      3.19
_cell_volume                     1223.04(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15498
_diffrn_reflns_theta_full        31.62
_diffrn_reflns_theta_max         31.62
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.418
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1000P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                6176
_reflns_number_total             8044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc18127d.txt
_cod_data_source_block           sp3-30d-final
_cod_original_cell_volume        1223.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107876