#------------------------------------------------------------------------------
#$Date: 2024-10-06 07:17:49 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572225
loop_
_publ_author_name
'Biswas, Subir'
'Barman, Dipankar'
'Dutta, Priyanka'
'Gour, Nand K.'
'Lee, Seonghwan'
'Kim, Donguk'
'Park, Young-Bin'
'Bora, Tonmoy J.'
'Devi, Arpita'
'Khanam, Salma A.'
'Saikia, Lakshi'
'Karunakar, Galla V.'
'Zaki, Magdi E. A.'
'Bania, Kusum K.'
_publ_section_title
;
 Ru-nanoparticles supported on zeolite-Y for ortho-benzylation of phenols
 and activation of H2O2 for selective synthesis of BINOLs
;
_journal_issue                   18
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              5234
_journal_page_last               5256
_journal_paper_doi               10.1039/D4CY00429A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C24 H18 O6'
_chemical_formula_sum            'C24 H18 O6'
_chemical_formula_weight         402.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-09-15 deposited with the CCDC.	2024-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.51(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.71(3)
_cell_length_b                   8.846(19)
_cell_length_c                   16.24(3)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.38
_cell_measurement_theta_min      2.62
_cell_volume                     1966(7)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.3859
_diffrn_reflns_av_sigmaI/netI    0.2343
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23929
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/2 (Bruker,2014/2)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.3392
_refine_ls_R_factor_gt           0.0953
_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/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                612
_reflns_number_total             2385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cy00429a2.cif
_cod_data_source_block           bi_a
_cod_depositor_comments          'Adding full bibliography for 1572225.cif.'
_cod_database_code               1572225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6171(3) 0.4274(4) -0.0723(2) 0.0728(11) Uani 1 1 d . . .
O2 O 0.4791(3) 0.3469(4) -0.1387(2) 0.0836(13) Uani 1 1 d . . .
O3 O 0.3534(2) -0.1602(4) 0.2783(2) 0.0744(11) Uani 1 1 d . . .
H3 H 0.4030 -0.1850 0.3057 0.112 Uiso 1 1 d R . .
C1 C 0.6402(4) 0.5079(6) -0.1469(3) 0.0842(18) Uani 1 1 d . . .
H1A H 0.6494 0.4366 -0.1903 0.126 Uiso 1 1 calc R . .
H1B H 0.6989 0.5656 -0.1363 0.126 Uiso 1 1 calc R . .
H1C H 0.5873 0.5748 -0.1633 0.126 Uiso 1 1 calc R . .
C2 C 0.5337(4) 0.3488(6) -0.0781(4) 0.0655(16) Uani 1 1 d . . .
C3 C 0.5171(4) 0.2656(5) -0.0002(3) 0.0554(13) Uani 1 1 d . . .
C4 C 0.4321(4) 0.1831(5) 0.0031(3) 0.0565(14) Uani 1 1 d . . .
H4A H 0.3868 0.1840 -0.0419 0.068 Uiso 1 1 calc R . .
C5 C 0.4127(4) 0.0974(5) 0.0735(3) 0.0512(13) Uani 1 1 d . . .
C6 C 0.3241(4) 0.0126(5) 0.0785(3) 0.0557(14) Uani 1 1 d . . .
H6 H 0.2779 0.0137 0.0341 0.067 Uiso 1 1 calc R . .
C7 C 0.3061(3) -0.0688(5) 0.1464(3) 0.0611(14) Uani 1 1 d . . .
H7 H 0.2477 -0.1214 0.1492 0.073 Uiso 1 1 calc R . .
C8 C 0.3775(4) -0.0730(5) 0.2130(3) 0.0564(14) Uani 1 1 d . . .
C9 C 0.4642(3) 0.0061(5) 0.2134(3) 0.0471(12) Uani 1 1 d . . .
C10 C 0.4822(3) 0.0930(5) 0.1428(3) 0.0503(13) Uani 1 1 d . . .
C11 C 0.5691(4) 0.1810(5) 0.1372(3) 0.0608(14) Uani 1 1 d . . .
H11 H 0.6156 0.1817 0.1814 0.073 Uiso 1 1 calc R . .
C12 C 0.5855(4) 0.2643(5) 0.0682(3) 0.0640(15) Uani 1 1 d . . .
H12 H 0.6425 0.3208 0.0665 0.077 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 115.1(5) . . ?
C8 O3 H3 109.9 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O1 123.6(6) . . ?
O2 C2 C3 124.6(6) . . ?
O1 C2 C3 111.8(6) . . ?
C4 C3 C12 119.2(5) . . ?
C4 C3 C2 117.8(5) . . ?
C12 C3 C2 122.9(6) . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 C10 120.2(5) . . ?
C4 C5 C6 122.0(5) . . ?
C10 C5 C6 117.8(5) . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.1(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
O3 C8 C9 122.1(5) . . ?
O3 C8 C7 114.8(5) . . ?
C9 C8 C7 123.1(5) . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 C9 121.9(5) . 2_655 ?
C10 C9 C9 120.4(5) . 2_655 ?
C9 C10 C5 120.8(5) . . ?
C9 C10 C11 122.3(5) . . ?
C5 C10 C11 116.9(5) . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C3 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C3 C12 H12 119.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.336(6) . ?
O1 C1 1.458(6) . ?
O2 C2 1.200(6) . ?
O3 C8 1.367(5) . ?
O3 H3 0.8203 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.494(7) . ?
C3 C4 1.378(6) . ?
C3 C12 1.409(6) . ?
C4 C5 1.411(6) . ?
C4 H4A 0.9300 . ?
C5 C10 1.429(6) . ?
C5 C6 1.435(6) . ?
C6 C7 1.352(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.414(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(6) . ?
C9 C10 1.415(6) . ?
C9 C9 1.494(9) 2_655 ?
C10 C11 1.432(6) . ?
C11 C12 1.371(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 C2 O2 -2.4(7) . . . . ?
C1 O1 C2 C3 178.1(4) . . . . ?
O2 C2 C3 C4 -1.3(7) . . . . ?
O1 C2 C3 C4 178.2(4) . . . . ?
O2 C2 C3 C12 176.6(5) . . . . ?
O1 C2 C3 C12 -3.9(6) . . . . ?
C12 C3 C4 C5 -0.2(6) . . . . ?
C2 C3 C4 C5 177.8(4) . . . . ?
C3 C4 C5 C10 -0.9(6) . . . . ?
C3 C4 C5 C6 179.1(4) . . . . ?
C4 C5 C6 C7 -179.8(4) . . . . ?
C10 C5 C6 C7 0.1(6) . . . . ?
C5 C6 C7 C8 -1.4(7) . . . . ?
C6 C7 C8 O3 -179.0(4) . . . . ?
C6 C7 C8 C9 2.0(7) . . . . ?
O3 C8 C9 C10 180.0(4) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
O3 C8 C9 C9 -2.3(6) . . . 2_655 ?
C7 C8 C9 C9 176.7(4) . . . 2_655 ?
C8 C9 C10 C5 -0.3(6) . . . . ?
C9 C9 C10 C5 -178.1(4) 2_655 . . . ?
C8 C9 C10 C11 179.1(4) . . . . ?
C9 C9 C10 C11 1.3(6) 2_655 . . . ?
C4 C5 C10 C9 -179.3(4) . . . . ?
C6 C5 C10 C9 0.8(6) . . . . ?
C4 C5 C10 C11 1.3(6) . . . . ?
C6 C5 C10 C11 -178.7(4) . . . . ?
C9 C10 C11 C12 179.9(4) . . . . ?
C5 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C3 -0.3(7) . . . . ?
C4 C3 C12 C11 0.8(7) . . . . ?
C2 C3 C12 C11 -177.1(4) . . . . ?
