#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:13:23 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133045.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_7133045
loop_
_publ_author_name
'Tao, Li'
'Wang, He'
'Liu, Xiao-Fei'
'Ren, Wei-Min'
'Lu, Xiao-Bing'
'Zhang, Wen-Zhen'
_publ_section_title
;
 Electrochemical ring-opening carboxylation of cyclic carbonate with
 carbon dioxide.
;
_journal_issue                   44
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5735
_journal_page_last               5738
_journal_paper_doi               10.1039/d4cc01695e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C15 H16 O4'
_chemical_formula_weight         260.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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
;
2023-03-03 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.439(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8280(12)
_cell_length_b                   7.9485(9)
_cell_length_c                   15.2171(18)
_cell_measurement_reflns_used    4743
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      6.29
_cell_measurement_theta_min      74.52
_cell_volume                     1303.8(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10313
_diffrn_reflns_theta_full        74.65
_diffrn_reflns_theta_max         74.65
_diffrn_reflns_theta_min         6.29
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0475
_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)+(0.0883P)²+0.1245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                2194
_reflns_number_total             2632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cc01695e2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7133043--7133046.cif.'
_cod_database_code               7133045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O001 O 0.69729(8) 0.64940(13) 0.61697(8) 0.0492(3) Uani 1 1 d . . .
O002 O 0.11066(10) 0.97830(13) 0.57229(8) 0.0537(3) Uani 1 1 d . . .
O003 O -0.00139(9) 0.69184(13) 0.44938(9) 0.0548(3) Uani 1 1 d . . .
H003 H -0.0247 0.7900 0.4491 0.082 Uiso 1 1 calc R . .
O004 O 0.09687(11) 0.82015(15) 0.69213(7) 0.0564(3) Uani 1 1 d . . .
C005 C 0.37113(11) 0.52296(16) 0.61400(8) 0.0349(3) Uani 1 1 d . . .
C006 C 0.50368(11) 0.51864(16) 0.62433(8) 0.0351(3) Uani 1 1 d . . .
C007 C 0.12296(11) 0.84444(17) 0.60907(9) 0.0386(3) Uani 1 1 d . . .
C008 C 0.16855(11) 0.68695(16) 0.56773(10) 0.0391(3) Uani 1 1 d . . .
H008 H 0.1317 0.5893 0.5947 0.047 Uiso 1 1 calc R . .
C009 C 0.30965(11) 0.67463(16) 0.58413(9) 0.0371(3) Uani 1 1 d . . .
C00A C 0.57095(11) 0.66559(17) 0.60412(9) 0.0382(3) Uani 1 1 d . . .
C00B C 0.30761(12) 0.37463(18) 0.63577(10) 0.0430(3) Uani 1 1 d . . .
H00B H 0.2214 0.3730 0.6291 0.052 Uiso 1 1 calc R . .
C00C C 0.56553(12) 0.37123(18) 0.65641(9) 0.0426(3) Uani 1 1 d . . .
H00C H 0.6518 0.3690 0.6634 0.051 Uiso 1 1 calc R . .
C00D C 0.38022(12) 0.81072(17) 0.56627(11) 0.0440(4) Uani 1 1 d . . .
H00D H 0.3402 0.9094 0.5469 0.053 Uiso 1 1 calc R . .
C00E C 0.12923(13) 0.68582(19) 0.46887(10) 0.0481(4) Uani 1 1 d . . .
H00A H 0.1660 0.7818 0.4418 0.058 Uiso 1 1 calc R . .
H00E H 0.1608 0.5847 0.4432 0.058 Uiso 1 1 calc R . .
C00F C 0.51082(12) 0.80827(17) 0.57584(11) 0.0444(3) Uani 1 1 d . . .
H00F H 0.5555 0.9036 0.5629 0.053 Uiso 1 1 calc R . .
C00G C 0.37077(15) 0.23412(19) 0.66637(11) 0.0501(4) Uani 1 1 d . . .
H00G H 0.3269 0.1386 0.6802 0.060 Uiso 1 1 calc R . .
C00H C 0.50052(15) 0.23237(19) 0.67717(10) 0.0491(4) Uani 1 1 d . . .
H00H H 0.5424 0.1364 0.6985 0.059 Uiso 1 1 calc R . .
C00I C 0.05456(19) 0.9668(3) 0.73733(13) 0.0693(5) Uani 1 1 d . . .
H00I H -0.0154 1.0154 0.7029 0.104 Uiso 1 1 calc R . .
H00J H 0.1203 1.0480 0.7449 0.104 Uiso 1 1 calc R . .
H00K H 0.0307 0.9342 0.7941 0.104 Uiso 1 1 calc R . .
C00J C 0.76871(14) 0.7928(2) 0.60020(15) 0.0643(5) Uani 1 1 d . . .
H00L H 0.7492 0.8282 0.5402 0.096 Uiso 1 1 calc R . .
H00M H 0.8553 0.7655 0.6097 0.096 Uiso 1 1 calc R . .
H00N H 0.7501 0.8821 0.6393 0.096 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 0.0181 0.0091 '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 0.0492 0.0322 '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
C00A O001 C00J 117.02(11) . . ?
C00E O003 H003 109.5 . . ?
C007 O004 C00I 115.95(13) . . ?
C00B C005 C006 117.25(11) . . ?
C00B C005 C009 123.57(11) . . ?
C006 C005 C009 119.17(11) . . ?
C00C C006 C00A 121.24(11) . . ?
C00C C006 C005 119.73(12) . . ?
C00A C006 C005 119.01(11) . . ?
O002 C007 O004 122.96(13) . . ?
O002 C007 C008 124.55(13) . . ?
O004 C007 C008 112.49(12) . . ?
C007 C008 C00E 110.21(11) . . ?
C007 C008 C009 110.34(10) . . ?
C00E C008 C009 110.02(11) . . ?
C007 C008 H008 108.7 . . ?
C00E C008 H008 108.7 . . ?
C009 C008 H008 108.7 . . ?
C00D C009 C005 118.58(12) . . ?
C00D C009 C008 119.09(11) . . ?
C005 C009 C008 122.28(11) . . ?
C00F C00A O001 124.51(12) . . ?
C00F C00A C006 120.89(12) . . ?
O001 C00A C006 114.59(11) . . ?
C00G C00B C005 121.32(13) . . ?
C00G C00B H00B 119.3 . . ?
C005 C00B H00B 119.3 . . ?
C00H C00C C006 120.89(12) . . ?
C00H C00C H00C 119.6 . . ?
C006 C00C H00C 119.6 . . ?
C009 C00D C00F 122.92(12) . . ?
C009 C00D H00D 118.5 . . ?
C00F C00D H00D 118.5 . . ?
O003 C00E C008 112.70(12) . . ?
O003 C00E H00A 109.1 . . ?
C008 C00E H00A 109.1 . . ?
O003 C00E H00E 109.1 . . ?
C008 C00E H00E 109.1 . . ?
H00A C00E H00E 107.8 . . ?
C00A C00F C00D 119.43(12) . . ?
C00A C00F H00F 120.3 . . ?
C00D C00F H00F 120.3 . . ?
C00B C00G C00H 120.81(13) . . ?
C00B C00G H00G 119.6 . . ?
C00H C00G H00G 119.6 . . ?
C00C C00H C00G 120.00(13) . . ?
C00C C00H H00H 120.0 . . ?
C00G C00H H00H 120.0 . . ?
O004 C00I H00I 109.5 . . ?
O004 C00I H00J 109.5 . . ?
H00I C00I H00J 109.5 . . ?
O004 C00I H00K 109.5 . . ?
H00I C00I H00K 109.5 . . ?
H00J C00I H00K 109.5 . . ?
O001 C00J H00L 109.5 . . ?
O001 C00J H00M 109.5 . . ?
H00L C00J H00M 109.5 . . ?
O001 C00J H00N 109.5 . . ?
H00L C00J H00N 109.5 . . ?
H00M C00J H00N 109.5 . . ?
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
O001 C00A 1.3694(15) . ?
O001 C00J 1.4142(19) . ?
O002 C007 1.2037(17) . ?
O003 C00E 1.4181(16) . ?
O003 H003 0.8200 . ?
O004 C007 1.3351(17) . ?
O004 C00I 1.450(2) . ?
C005 C00B 1.4199(18) . ?
C005 C006 1.4294(16) . ?
C005 C009 1.4303(17) . ?
C006 C00C 1.4134(18) . ?
C006 C00A 1.4255(18) . ?
C007 C008 1.5051(18) . ?
C008 C00E 1.524(2) . ?
C008 C009 1.5278(16) . ?
C008 H008 0.9800 . ?
C009 C00D 1.3664(18) . ?
C00A C00F 1.3573(19) . ?
C00B C00G 1.368(2) . ?
C00B H00B 0.9300 . ?
C00C C00H 1.362(2) . ?
C00C H00C 0.9300 . ?
C00D C00F 1.4080(18) . ?
C00D H00D 0.9300 . ?
C00E H00A 0.9700 . ?
C00E H00E 0.9700 . ?
C00F H00F 0.9300 . ?
C00G C00H 1.399(2) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9600 . ?
C00I H00J 0.9600 . ?
C00I H00K 0.9600 . ?
C00J H00L 0.9600 . ?
C00J H00M 0.9600 . ?
C00J H00N 0.9600 . ?
