#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:13:23 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133046.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_7133046
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_moiety         'C17 H18 O5'
_chemical_formula_sum            'C17 H18 O5'
_chemical_formula_weight         302.31
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2023-03-03 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.886(3)
_cell_angle_beta                 92.872(3)
_cell_angle_gamma                108.302(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8137(4)
_cell_length_b                   8.5017(5)
_cell_length_c                   16.6639(10)
_cell_measurement_reflns_used    4407
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      74.55
_cell_measurement_theta_min      2.71
_cell_volume                     765.58(8)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.5
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7734
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.540
_diffrn_reflns_theta_min         2.708
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0679 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.8768.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0523
_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)+(0.0982P)²+0.1398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2583
_reflns_number_total             3034
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01695e2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7133043--7133046.cif.'
_cod_database_code               7133046
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00B)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00C)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J)
2.d Idealised Me refined as rotating group:
 C00K(H00E,H00H,H00K), C00L(H00L,H00M,H00N), C00M(H00O,H00P,H00Q)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O001 O 0.0864(2) 0.66659(15) 0.93196(9) 0.0592(4) Uani 1 1 d . . . . .
O002 O 0.6209(2) 0.20193(16) 0.81986(9) 0.0598(4) Uani 1 1 d . . . . .
O003 O 0.2206(2) 0.11889(17) 0.82346(11) 0.0747(5) Uani 1 1 d . . . . .
O004 O 0.4865(2) 0.73406(18) 0.95888(12) 0.0811(5) Uani 1 1 d . . . . .
O005 O 0.6595(3) 0.85708(18) 0.46744(8) 0.0692(4) Uani 1 1 d . . . . .
C006 C 0.4116(3) 0.22898(19) 0.83095(10) 0.0452(4) Uani 1 1 d . . . . .
C007 C 0.6489(3) 0.66059(18) 0.68031(9) 0.0428(4) Uani 1 1 d . . . . .
C008 C 0.6486(3) 0.59575(19) 0.75300(10) 0.0452(4) Uani 1 1 d . . . . .
H008 H 0.792117 0.629163 0.788133 0.054 Uiso 1 1 calc R . . . .
C009 C 0.4429(3) 0.48540(19) 0.77286(9) 0.0445(4) Uani 1 1 d . . . . .
C00A C 0.4309(3) 0.61122(19) 0.62654(10) 0.0447(4) Uani 1 1 d . . . . .
C00B C 0.4461(3) 0.4171(2) 0.85187(10) 0.0450(4) Uani 1 1 d . . . . .
H00B H 0.605548 0.475582 0.883834 0.054 Uiso 1 1 calc R . . . .
C00C C 0.2927(3) 0.6307(2) 0.93353(10) 0.0468(4) Uani 1 1 d . . . . .
C00D C 0.4298(3) 0.6767(2) 0.55356(10) 0.0513(4) Uani 1 1 d . . . . .
H00D H 0.286603 0.644971 0.518387 0.062 Uiso 1 1 calc R . . . .
C00E C 0.2491(3) 0.4460(2) 0.90416(11) 0.0505(4) Uani 1 1 d . . . . .
H00A H 0.090870 0.394644 0.872101 0.061 Uiso 1 1 calc R . . . .
H00C H 0.247813 0.392056 0.950987 0.061 Uiso 1 1 calc R . . . .
C00F C 0.8613(3) 0.7743(2) 0.65848(11) 0.0547(4) Uani 1 1 d . . . . .
H00F H 1.006669 0.807680 0.692694 0.066 Uiso 1 1 calc R . . . .
C00G C 0.2255(3) 0.4358(2) 0.71848(12) 0.0577(5) Uani 1 1 d . . . . .
H00G H 0.084128 0.360055 0.731024 0.069 Uiso 1 1 calc R . . . .
C00H C 0.6376(4) 0.7855(2) 0.53529(10) 0.0525(4) Uani 1 1 d . . . . .
C00I C 0.8565(3) 0.8353(2) 0.58859(12) 0.0593(5) Uani 1 1 d . . . . .
H00I H 0.997830 0.910369 0.575568 0.071 Uiso 1 1 calc R . . . .
C00J C 0.2202(3) 0.4969(2) 0.64825(11) 0.0584(5) Uani 1 1 d . . . . .
H00J H 0.074879 0.462688 0.613948 0.070 Uiso 1 1 calc R . . . .
C00K C 0.6085(4) 0.0270(2) 0.79681(14) 0.0668(5) Uani 1 1 d . . . . .
H00E H 0.504104 -0.024329 0.746380 0.100 Uiso 1 1 calc GR . . . .
H00H H 0.544303 -0.032441 0.839109 0.100 Uiso 1 1 calc GR . . . .
H00K H 0.768972 0.021753 0.789659 0.100 Uiso 1 1 calc GR . . . .
C00L C 0.1058(4) 0.8396(2) 0.96330(15) 0.0688(5) Uani 1 1 d . . . . .
H00L H 0.228366 0.913102 0.937723 0.103 Uiso 1 1 calc GR . . . .
H00M H 0.150161 0.865996 1.021507 0.103 Uiso 1 1 calc GR . . . .
H00N H -0.048085 0.855120 0.951542 0.103 Uiso 1 1 calc GR . . . .
C00M C 0.4487(5) 0.8095(3) 0.40976(12) 0.0748(6) Uani 1 1 d . . . . .
H00O H 0.486295 0.869353 0.365634 0.112 Uiso 1 1 calc GR . . . .
H00P H 0.319648 0.837116 0.436272 0.112 Uiso 1 1 calc GR . . . .
H00Q H 0.398168 0.690118 0.388471 0.112 Uiso 1 1 calc GR . . . .
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
C00C O001 C00L 116.50(14) . . ?
C006 O002 C00K 116.29(14) . . ?
C00H O005 C00M 117.35(16) . . ?
O002 C006 C00B 111.53(13) . . ?
O003 C006 O002 123.63(15) . . ?
O003 C006 C00B 124.82(14) . . ?
C008 C007 C00A 119.66(14) . . ?
C008 C007 C00F 122.34(15) . . ?
C00F C007 C00A 118.00(15) . . ?
C007 C008 H008 119.2 . . ?
C009 C008 C007 121.63(14) . . ?
C009 C008 H008 119.2 . . ?
C008 C009 C00B 120.84(14) . . ?
C008 C009 C00G 118.40(15) . . ?
C00G C009 C00B 120.76(14) . . ?
C007 C00A C00D 119.92(15) . . ?
C00J C00A C007 117.78(15) . . ?
C00J C00A C00D 122.30(15) . . ?
C006 C00B C009 109.55(13) . . ?
C006 C00B H00B 108.5 . . ?
C006 C00B C00E 109.71(13) . . ?
C009 C00B H00B 108.5 . . ?
C00E C00B C009 112.08(13) . . ?
C00E C00B H00B 108.5 . . ?
O001 C00C C00E 111.87(14) . . ?
O004 C00C O001 123.03(16) . . ?
O004 C00C C00E 125.02(15) . . ?
C00A C00D H00D 120.0 . . ?
C00H C00D C00A 119.97(16) . . ?
C00H C00D H00D 120.0 . . ?
C00B C00E H00A 109.4 . . ?
C00B C00E H00C 109.4 . . ?
C00C C00E C00B 111.26(13) . . ?
C00C C00E H00A 109.4 . . ?
C00C C00E H00C 109.4 . . ?
H00A C00E H00C 108.0 . . ?
C007 C00F H00F 119.4 . . ?
C00I C00F C007 121.19(16) . . ?
C00I C00F H00F 119.4 . . ?
C009 C00G H00G 119.4 . . ?
C00J C00G C009 121.25(15) . . ?
C00J C00G H00G 119.4 . . ?
O005 C00H C00I 114.01(16) . . ?
C00D C00H O005 125.46(17) . . ?
C00D C00H C00I 120.53(16) . . ?
C00F C00I C00H 120.39(16) . . ?
C00F C00I H00I 119.8 . . ?
C00H C00I H00I 119.8 . . ?
C00A C00J H00J 119.4 . . ?
C00G C00J C00A 121.28(15) . . ?
C00G C00J H00J 119.4 . . ?
O002 C00K H00E 109.5 . . ?
O002 C00K H00H 109.5 . . ?
O002 C00K H00K 109.5 . . ?
H00E C00K H00H 109.5 . . ?
H00E C00K H00K 109.5 . . ?
H00H C00K H00K 109.5 . . ?
O001 C00L H00L 109.5 . . ?
O001 C00L H00M 109.5 . . ?
O001 C00L H00N 109.5 . . ?
H00L C00L H00M 109.5 . . ?
H00L C00L H00N 109.5 . . ?
H00M C00L H00N 109.5 . . ?
O005 C00M H00O 109.5 . . ?
O005 C00M H00P 109.5 . . ?
O005 C00M H00Q 109.5 . . ?
H00O C00M H00P 109.5 . . ?
H00O C00M H00Q 109.5 . . ?
H00P C00M H00Q 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 C00C 1.327(2) . ?
O001 C00L 1.441(2) . ?
O002 C006 1.323(2) . ?
O002 C00K 1.449(2) . ?
O003 C006 1.191(2) . ?
O004 C00C 1.193(2) . ?
O005 C00H 1.367(2) . ?
O005 C00M 1.423(3) . ?
C006 C00B 1.523(2) . ?
C007 C008 1.414(2) . ?
C007 C00A 1.417(2) . ?
C007 C00F 1.417(2) . ?
C008 H008 0.9300 . ?
C008 C009 1.364(2) . ?
C009 C00B 1.529(2) . ?
C009 C00G 1.420(2) . ?
C00A C00D 1.422(2) . ?
C00A C00J 1.412(2) . ?
C00B H00B 0.9800 . ?
C00B C00E 1.528(2) . ?
C00C C00E 1.498(2) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.356(3) . ?
C00E H00A 0.9700 . ?
C00E H00C 0.9700 . ?
C00F H00F 0.9300 . ?
C00F C00I 1.357(3) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.362(3) . ?
C00H C00I 1.417(3) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00K H00E 0.9600 . ?
C00K H00H 0.9600 . ?
C00K H00K 0.9600 . ?
C00L H00L 0.9600 . ?
C00L H00M 0.9600 . ?
C00L H00N 0.9600 . ?
C00M H00O 0.9600 . ?
C00M H00P 0.9600 . ?
C00M H00Q 0.9600 . ?
