An electron rich porous extended framework as a heterogeneous catalyst for Diels-Alder reactions
Bappaditya Gole; Arun Kumar Bar; Arijit Mallick; Rahul Banerjee; Partha Sarathi Mukherjee; Chem.Commun. 49 (2013) 7439–; doi:10.1039/c3cc43681k

data_7109595
_publ_section_title
;
 An electron rich porous extended framework as a heterogeneous catalyst
 for Diels-Alder reactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              7439
_journal_paper_doi               10.1039/c3cc43681k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C27 H15 Cu O5, 4(O)'
_chemical_formula_sum            'C27 H15 Cu O9'
_chemical_formula_weight         546.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_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                   37.755(19)
_cell_length_b                   13.781(7)
_cell_length_c                   29.867(13)
_cell_measurement_temperature    90(2)
_cell_volume                     15540(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0992
_diffrn_reflns_av_sigmaI/netI    0.4911
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            36996
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             2224.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.051
_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   0.453
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         19595
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.463
_refine_ls_R_factor_all          0.2470
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          9.801
_refine_ls_shift/su_mean         0.898
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2558
_reflns_number_gt                3644
_reflns_number_total             19595
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc43681k.txt
_cod_data_source_block           MOF-1
_cod_database_code               7109595