Iron Complexes Anchored onto Magnetically Separable Graphene Oxide Sheets: An Excellent Catalyst for the Synthesis of Dihydroquinazoline-Based Compounds
Chakraborty, Aratrika; Chowdhury, Tania; Menéndez, María Isabel; Chattopadhyay, Tanmay; ACS Applied Materials & Interfaces  (2020) –; doi:10.1021/acsami.0c08616

data_4517895
_publ_section_title
;
 Iron Complexes Anchored onto Magnetically Separable Graphene Oxide
 Sheets: An Excellent Catalyst for the Synthesis of
 Dihydroquinazoline-Based Compounds
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.0c08616
_journal_year                    2020
_chemical_formula_moiety         'C22 H23 Cl Fe I4 N3 O3, 2(C3 H7 N O)'
_chemical_formula_sum            'C28 H37 Cl Fe I4 N5 O5'
_chemical_formula_weight         1122.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                85.813(2)
_cell_angle_beta                 86.270(2)
_cell_angle_gamma                69.084(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3566(4)
_cell_length_b                   11.5633(6)
_cell_length_c                   21.3776(11)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.61
_cell_volume                     1922.76(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29814
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.224
_diffrn_reflns_theta_min         2.869
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    3.713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'wine red'
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       block
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   0.956
_exptl_transmission_factor_min   0.713
_refine_diff_density_max         2.090
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         9370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+4.6969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8145
_reflns_number_total             9370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c08616_si_004.cif
_cod_data_source_block           3
_cod_database_code               4517895
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              42460
_shelx_hkl_checksum              85