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_4517893
_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         '2(C22 H23 Cl5 Fe N3 O3), C4 H3 N O'
_chemical_formula_sum            'C48 H49 Cl10 Fe2 N7 O7'
_chemical_formula_weight         1302.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 112.995(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.996(2)
_cell_length_b                   13.7875(8)
_cell_length_c                   15.4700(9)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.73
_cell_volume                     5693.2(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0627
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42804
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.380
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'wine red'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.907
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5860
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+7.1094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3976
_reflns_number_total             5824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c08616_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        5693.1(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4517893
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              71222
_shelx_hkl_checksum              64052