A metalloporphyrin functionalized metal-organic framework for selective oxidization of styrene
Ming-Hua Xie; Xiu-Li Yang; Chuan-De Wu; Chem.Commun. 47 (2011) 5521–; doi:10.1039/c1cc10461f

data_7106356
_publ_section_title
;
 A metalloporphyrin functionalized metal-organic framework for selective
 oxidization of styrene
;
_journal_name_full               Chem.Commun.
_journal_page_first              5521
_journal_paper_doi               10.1039/c1cc10461f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C54 H41.5 Cd1.25 N6 O11 Pd'
_chemical_formula_weight         1197.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.361(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.29530(10)
_cell_length_b                   25.5761(7)
_cell_length_c                   30.7597(6)
_cell_measurement_reflns_used    15512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.91
_cell_measurement_theta_min      3.46
_cell_volume                     5704.0(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'CrystalStructure and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15512
_diffrn_reflns_theta_full        58.91
_diffrn_reflns_theta_max         58.91
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    6.756
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2406
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0776
_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^)+(0.0867P)^2^+21.1888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                3395
_reflns_number_total             4054
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc10461f.txt
_cod_data_source_block           New1
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C54 H41.50 Cd1.25 N6 O11 Pd'
_cod_database_code               7106356