A new transformation of coumarins via direct C‒H bond activation utilizing an iron‒organic framework as a recyclable catalyst
Pham, Phuc H.; Doan, Son H.; Tran, Hang T. T.; Nguyen, Ngoc N.; Phan, Anh N. Q.; Le, Ha V.; Tu, Thach N.; Phan, Nam T. S.; Catalysis Science & Technology 8 (2018) 1267–; doi:10.1039/C7CY02139A

data_1548784
_publ_section_title
;
 A new transformation of coumarins via direct C--H bond activation
 utilizing an iron--organic framework as a recyclable catalyst
;
_journal_issue                   5
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1267
_journal_paper_doi               10.1039/C7CY02139A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C39.1 H24.5 Fe3 N2.1 O15.7'
_chemical_formula_weight         942.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-14 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6797(3)
_cell_length_b                   13.5123(4)
_cell_length_c                   23.9480(7)
_cell_measurement_reflns_used    3535
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      71.1807
_cell_measurement_theta_min      3.6922
_cell_volume                     4103.1(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1849
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        62.355
_diffrn_reflns_theta_max         62.355
_diffrn_reflns_theta_min         3.486
_exptl_absorpt_coefficient_mu    9.034
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1910
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.154
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.00014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.1027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+44.8446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2430
_refine_ls_wR_factor_ref         0.2701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4870
_reflns_number_total             6499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cy02139a2.cif
_cod_data_source_block           p21c_a
_cod_depositor_comments          'Adding full bibliography for 1548784.cif.'
_cod_original_formula_sum        'C39.10 H24.50 Fe3 N2.10 O15.70'
_cod_database_code               1548784
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59188