#------------------------------------------------------------------------------
#$Date: 2023-12-05 06:11:50 +0200 (Tue, 05 Dec 2023) $
#$Revision: 288030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247832.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_7247832
loop_
_publ_author_name
'Ragupathi, Ayyakkannu'
'Charpe, Vaibhav Pramod'
'Hwu, Jih Ru'
'Hwang, Kuo Chu'
_publ_section_title
;
 Oxidative destruction of chlorinated persistent organic pollutants by
 hydroxyl radicals via ozone and UV light irradiation
;
_journal_issue                   23
_journal_name_full               'Green Chemistry'
_journal_page_first              9695
_journal_page_last               9704
_journal_paper_doi               10.1039/D3GC02365F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C4 H9 O11'
_chemical_formula_weight         233.11
_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   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2023-09-14 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.218(2)
_cell_angle_beta                 100.280(2)
_cell_angle_gamma                97.907(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3450(6)
_cell_length_b                   7.2323(7)
_cell_length_c                   10.5606(10)
_cell_measurement_reflns_used    3406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3473
_cell_measurement_theta_min      2.8580
_cell_volume                     469.90(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7231
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         1.970
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabullar
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0461
_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/[σ²(Fo²)+(0.0587P)²+0.4316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1635
_reflns_number_total             1906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc02365f2.cif
_cod_data_source_block           mo_150605_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7247832
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7555(3) 0.3239(3) 0.57805(18) 0.0241(4) Uani 1 1 d . . . . .
C2 C 0.7250(3) 0.4363(3) 0.45800(18) 0.0242(4) Uani 1 1 d . . . . .
C3 C 0.5813(3) 1.0093(3) 0.06424(18) 0.0247(4) Uani 1 1 d . . . . .
C4 C 0.4934(3) 0.4525(3) 0.06296(17) 0.0235(4) Uani 1 1 d . . . . .
O1 O 0.7267(3) 0.1539(2) 0.56763(14) 0.0350(4) Uani 1 1 d . . . . .
O2 O 0.8158(3) 0.4302(2) 0.68618(13) 0.0391(4) Uani 1 1 d . . . . .
O3 O 0.7620(3) 0.6091(2) 0.47750(14) 0.0364(4) Uani 1 1 d . . . . .
O4 O 0.6668(3) 0.3377(2) 0.35143(13) 0.0354(4) Uani 1 1 d . . . . .
O5 O 0.5017(2) 0.9231(2) 0.15192(14) 0.0337(4) Uani 1 1 d . . . . .
O6 O 0.7617(2) 1.0977(2) 0.07612(14) 0.0337(4) Uani 1 1 d . . . . .
O7 O 0.3385(2) 0.3351(2) 0.06798(13) 0.0317(4) Uani 1 1 d . . . . .
O8 O 0.6577(3) 0.5100(2) 0.15362(14) 0.0351(4) Uani 1 1 d . . . . .
O9 O 0.9439(3) 0.2540(3) 0.87447(16) 0.0443(5) Uani 1 1 d . . . . .
O10 O 0.8421(3) 0.8450(2) 0.72444(16) 0.0437(4) Uani 1 1 d . . . . .
O11 O 0.7678(3) 0.9289(2) 0.35441(13) 0.0319(4) Uani 1 1 d . . . . .
H8 H 0.7719 0.8416 0.3820 0.050 Uiso 1 1 d . . . . .
H9 H 0.7507 1.0096 0.4171 0.050 Uiso 1 1 d . . . . .
H4 H 0.8750 0.1972 0.9245 0.050 Uiso 1 1 d . . . . .
H6 H 0.7494 0.7879 0.7813 0.050 Uiso 1 1 d . . . . .
H5 H 1.0785 0.2885 0.9189 0.050 Uiso 1 1 d . . . . .
H7 H 0.8279 0.7500 0.6445 0.050 Uiso 1 1 d . . . . .
H2 H 0.6024 0.9325 0.2326 0.050 Uiso 1 1 d . . . . .
H1 H 0.8580 0.3560 0.7522 0.050 Uiso 1 1 d . . . . .
H3 H 0.6543 0.4435 0.2210 0.050 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 0.0016 '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
O1 C1 O2 125.14(17) . . ?
O1 C1 C2 121.75(17) . . ?
O2 C1 C2 113.11(16) . . ?
O3 C2 O4 127.77(18) . . ?
O3 C2 C1 117.35(17) . . ?
O4 C2 C1 114.87(17) . . ?
O6 C3 O5 126.62(18) . . ?
O6 C3 C3 121.0(2) . 2_675 ?
O5 C3 C3 112.3(2) . 2_675 ?
O7 C4 O8 126.66(17) . . ?
O7 C4 C4 120.3(2) . 2_665 ?
O8 C4 C4 113.1(2) . 2_665 ?
C1 O2 H1 108.8 . . ?
C3 O5 H2 113.2 . . ?
C4 O8 H3 111.2 . . ?
H4 O9 H5 105.9 . . ?
H6 O10 H7 107.5 . . ?
H8 O11 H9 105.5 . . ?
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
C1 O1 1.211(2) . ?
C1 O2 1.294(2) . ?
C1 C2 1.553(3) . ?
C2 O3 1.234(2) . ?
C2 O4 1.254(2) . ?
C3 O6 1.213(2) . ?
C3 O5 1.291(2) . ?
C3 C3 1.536(4) 2_675 ?
C4 O7 1.219(2) . ?
C4 O8 1.281(2) . ?
C4 C4 1.551(4) 2_665 ?
O2 H1 0.9346 . ?
O5 H2 0.9612 . ?
O8 H3 0.8895 . ?
O9 H4 0.8391 . ?
O9 H5 0.8904 . ?
O10 H6 0.9863 . ?
O10 H7 1.0311 . ?
O11 H8 0.7166 . ?
O11 H9 0.8812 . ?
