#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203510.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_7203510
loop_
_publ_author_name
'Chandran, Sreekanth K.'
'Nangia, Ashwini'
_publ_section_title
;
 Modulated crystal structure (Z? = 2) of
 ?-d-glucofuranose-1,2?3,5-bis(p-tolyl)boronate
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              581
_journal_paper_doi               10.1039/b608029d
_journal_volume                  8
_journal_year                    2006
_chemical_absolute_configuration syn
_chemical_formula_sum            'C18 H18 B2 O6'
_chemical_formula_weight         351.94
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   10.2487(10)
_cell_length_b                   12.5428(12)
_cell_length_c                   13.3410(13)
_cell_measurement_reflns_used    4173
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.23
_cell_volume                     1715.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15215
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         1727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1603
_reflns_number_total             1727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608029d.txt
_cod_data_source_block           an277_m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7203510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, 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
O5 O 0.97093(17) 0.24418(14) 1.07870(14) 0.0202(4) Uani 1 1 d . . .
O1 O 0.79188(17) 0.32933(14) 0.91917(14) 0.0205(4) Uani 1 1 d . . .
O4 O 1.06553(16) 0.37043(14) 0.96657(13) 0.0188(4) Uani 1 1 d . . .
O3 O 0.93353(17) 0.39170(15) 0.70008(14) 0.0207(4) Uani 1 1 d . . .
O2 O 0.72485(18) 0.40920(14) 0.76218(14) 0.0229(4) Uani 1 1 d . . .
O6 O 1.11870(18) 0.12519(16) 0.91211(15) 0.0235(5) Uani 1 1 d . . .
C7 C 1.1064(2) 0.3807(2) 1.1629(2) 0.0186(6) Uani 1 1 d . . .
C10 C 1.2226(3) 0.4758(2) 1.3382(2) 0.0246(6) Uani 1 1 d . . .
H10 H 1.2623 0.5116 1.3931 0.029 Uiso 1 1 calc R . .
C8 C 1.1130(3) 0.3342(2) 1.2624(2) 0.0204(6) Uani 1 1 d . . .
H8A H 1.0752 0.2656 1.2704 0.024 Uiso 1 1 calc R . .
C6 C 0.9984(3) 0.1003(2) 0.9632(2) 0.0233(6) Uani 1 1 d . . .
H6A H 1.0199 0.0609 1.0253 0.028 Uiso 1 1 calc R . .
H6B H 0.9470 0.0518 0.9201 0.028 Uiso 1 1 calc R . .
C11 C 1.2175(3) 0.5236(2) 1.2404(2) 0.0257(7) Uani 1 1 d . . .
H11 H 1.2551 0.5924 1.2332 0.031 Uiso 1 1 calc R . .
C2 C 0.9458(3) 0.4150(2) 0.8111(2) 0.0202(6) Uani 1 1 d . . .
C12 C 1.1611(2) 0.4770(2) 1.1540(2) 0.0219(6) Uani 1 1 d . . .
H12 H 1.1621 0.5132 1.0914 0.026 Uiso 1 1 calc R . .
C13 C 0.7482(3) 0.3708(2) 0.5627(2) 0.0219(6) Uani 1 1 d . . .
B1 B 1.0441(3) 0.3280(2) 1.0642(2) 0.0178(6) Uani 1 1 d . . .
C9 C 1.1703(3) 0.3804(2) 1.3491(2) 0.0242(6) Uani 1 1 d . . .
H9 H 1.1708 0.3445 1.4118 0.029 Uiso 1 1 calc R . .
C3 C 1.0110(3) 0.3298(2) 0.8713(2) 0.0186(6) Uani 1 1 d . . .
C17 C 0.7762(3) 0.3270(2) 0.3778(2) 0.0326(7) Uani 1 1 d . . .
H17 H 0.8333 0.3127 0.3233 0.039 Uiso 1 1 calc R . .
C5 C 0.9156(2) 0.1911(2) 0.9901(2) 0.0190(6) Uani 1 1 d . . .
C14 C 0.6130(3) 0.3715(2) 0.5462(2) 0.0261(6) Uani 1 1 d . . .
H14 H 0.5553 0.3864 0.6001 0.031 Uiso 1 1 calc R . .
C1 C 0.8048(3) 0.4154(2) 0.8540(2) 0.0210(6) Uani 1 1 d . . .
B2 B 0.8028(3) 0.3925(2) 0.6759(3) 0.0227(7) Uani 1 1 d . . .
C4 C 0.8969(2) 0.2599(2) 0.8950(2) 0.0179(6) Uani 1 1 d . . .
C15 C 0.5608(3) 0.3497(2) 0.4475(3) 0.0308(7) Uani 1 1 d . . .
H15 H 0.4688 0.3496 0.4385 0.037 Uiso 1 1 calc R . .
C18 C 0.8286(3) 0.3477(2) 0.4767(2) 0.0247(7) Uani 1 1 d . . .
H18 H 0.9206 0.3460 0.4853 0.030 Uiso 1 1 calc R . .
C16 C 0.6425(3) 0.3282(2) 0.3630(3) 0.0350(8) Uani 1 1 d . . .
H16 H 0.6062 0.3152 0.2986 0.042 Uiso 1 1 calc R . .
H4 H 0.875(2) 0.221(2) 0.8285(18) 0.005(6) Uiso 1 1 d . . .
H5 H 0.831(2) 0.1674(19) 1.0146(18) 0.007(6) Uiso 1 1 d . . .
H6 H 1.171(3) 0.147(3) 0.964(2) 0.031(9) Uiso 1 1 d . . .
H1 H 0.777(2) 0.471(2) 0.902(2) 0.014(7) Uiso 1 1 d . . .
H2 H 0.991(3) 0.477(2) 0.825(2) 0.021(7) Uiso 1 1 d . . .
H3 H 1.083(3) 0.297(3) 0.831(2) 0.025(8) Uiso 1 1 d . . .
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 0.0000 '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'
B B 0.0013 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
B1 O5 C5 117.9(2) . . ?
C1 O1 C4 105.13(19) . . ?
B1 O4 C3 126.8(2) . . ?
B2 O3 C2 108.0(2) . . ?
B2 O2 C1 111.7(2) . . ?
C6 O6 H6 102.0(19) . . ?
C12 C7 C8 115.2(3) . . ?
C12 C7 B1 117.8(3) . . ?
C8 C7 B1 127.1(2) . . ?
C9 C10 C11 117.7(3) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
C9 C8 C7 126.8(3) . . ?
C9 C8 H8A 116.6 . . ?
C7 C8 H8A 116.6 . . ?
O6 C6 C5 116.3(2) . . ?
O6 C6 H6A 108.2 . . ?
C5 C6 H6A 108.2 . . ?
O6 C6 H6B 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C12 C11 C10 125.6(2) . . ?
C12 C11 H11 117.2 . . ?
C10 C11 H11 117.2 . . ?
C3 C2 O3 115.1(2) . . ?
C3 C2 C1 102.7(2) . . ?
O3 C2 C1 106.5(2) . . ?
C3 C2 H2 105.5(18) . . ?
O3 C2 H2 113.4(18) . . ?
C1 C2 H2 113.3(17) . . ?
C7 C12 C11 118.1(3) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C18 116.1(3) . . ?
C14 C13 B2 118.8(3) . . ?
C18 C13 B2 125.0(2) . . ?
O5 B1 O4 121.6(3) . . ?
O5 B1 C7 116.0(2) . . ?
O4 B1 C7 122.3(2) . . ?
C10 C9 C8 116.6(3) . . ?
C10 C9 H9 121.7 . . ?
C8 C9 H9 121.7 . . ?
O4 C3 C2 112.6(2) . . ?
O4 C3 C4 108.5(2) . . ?
C2 C3 C4 100.6(2) . . ?
O4 C3 H3 108.9(17) . . ?
C2 C3 H3 109.3(17) . . ?
C4 C3 H3 116.8(18) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C6 C5 O5 109.0(2) . . ?
C6 C5 C4 107.7(2) . . ?
O5 C5 C4 117.0(2) . . ?
C6 C5 H5 111.1(15) . . ?
O5 C5 H5 102.2(15) . . ?
C4 C5 H5 109.7(15) . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
O1 C1 O2 115.1(2) . . ?
O1 C1 C2 108.4(2) . . ?
O2 C1 C2 102.1(2) . . ?
O1 C1 H1 97.0(16) . . ?
O2 C1 H1 114.4(15) . . ?
C2 C1 H1 120.3(16) . . ?
O3 B2 O2 111.0(3) . . ?
O3 B2 C13 123.3(3) . . ?
O2 B2 C13 125.6(2) . . ?
O1 C4 C3 106.3(2) . . ?
O1 C4 C5 104.4(2) . . ?
C3 C4 C5 113.8(2) . . ?
O1 C4 H4 108.5(13) . . ?
C3 C4 H4 105.6(13) . . ?
C5 C4 H4 117.6(13) . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C13 C18 C17 123.3(3) . . ?
C13 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
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
O5 B1 1.306(4) . ?
O5 C5 1.470(3) . ?
O1 C1 1.392(3) . ?
O1 C4 1.422(3) . ?
O4 B1 1.424(4) . ?
O4 C3 1.479(3) . ?
O3 B2 1.378(4) . ?
O3 C2 1.514(3) . ?
O2 B2 1.417(4) . ?
O2 C1 1.476(3) . ?
O6 C6 1.443(3) . ?
O6 H6 0.91(3) . ?
C7 C12 1.337(4) . ?
C7 C8 1.452(4) . ?
C7 B1 1.606(4) . ?
C10 C9 1.319(4) . ?
C10 C11 1.437(4) . ?
C10 H10 0.9500 . ?
C8 C9 1.421(4) . ?
C8 H8A 0.9500 . ?
C6 C5 1.464(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C12 1.416(4) . ?
C11 H11 0.9500 . ?
C2 C3 1.495(4) . ?
C2 C1 1.554(4) . ?
C2 H2 0.92(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(4) . ?
C13 C18 1.442(4) . ?
C13 B2 1.633(4) . ?
C9 H9 0.9500 . ?
C3 C4 1.494(4) . ?
C3 H3 1.01(3) . ?
C17 C16 1.384(5) . ?
C17 C18 1.448(4) . ?
C17 H17 0.9500 . ?
C5 C4 1.547(4) . ?
C5 H5 0.97(3) . ?
C14 C15 1.448(4) . ?
C14 H14 0.9500 . ?
C1 H1 0.99(3) . ?
C4 H4 1.04(2) . ?
C15 C16 1.430(5) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21173292
2 PubChem 102006882
