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#$Date: 2022-06-08 01:37:33 +0300 (Wed, 08 Jun 2022) $
#$Revision: 275886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/50/7245039.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_7245039
loop_
_publ_author_name
'Sánchez-Férez, Francisco'
'Solans-Monfort, Xavier'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 A Hg(i) corrugated sheet assembled by auxiliary dioxole groups and
 Hg⋯π interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00347C
_journal_year                    2022
_chemical_formula_moiety         'C16 H10 Hg2 O8'
_chemical_formula_sum            'C16 H10 Hg2 O8'
_chemical_formula_weight         731.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-01 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.396(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9072(7)
_cell_length_b                   6.2378(3)
_cell_length_c                   19.2643(10)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      3.27
_cell_volume                     1534.39(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18309
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.665
_diffrn_reflns_theta_min         3.367
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    20.034
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.166
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+3.8569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4279
_reflns_number_total             4482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00347c2.cif
_cod_data_source_block           C20ZB84_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245039
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
Hg1 Hg 0.19447(2) 0.24257(2) 0.45603(2) 0.01205(4) Uani 1 1 d . . . . .
C1 C 0.3234(2) 0.5749(5) 0.42428(15) 0.0115(5) Uani 1 1 d . . . . .
O1 O 0.22447(17) 0.5329(4) 0.40401(12) 0.0165(4) Uani 1 1 d . . . . .
Hg2 Hg 0.17298(2) -0.10960(2) 0.51599(2) 0.01248(4) Uani 1 1 d . . . . .
C2 C 0.3635(2) 0.7782(5) 0.39620(15) 0.0111(5) Uani 1 1 d . . . . .
O2 O 0.38098(17) 0.4582(3) 0.46437(12) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.2986(2) 0.9008(5) 0.34692(16) 0.0122(5) Uani 1 1 d . . . . .
H3 H 0.229619 0.851681 0.330683 0.015 Uiso 1 1 calc R U . . .
O3 O 0.48515(18) 1.3327(4) 0.32747(12) 0.0159(4) Uani 1 1 d . . . . .
O4 O 0.59527(18) 1.1306(4) 0.40844(12) 0.0172(5) Uani 1 1 d . . . . .
C4 C 0.3325(2) 1.0943(5) 0.32086(16) 0.0127(5) Uani 1 1 d . . . . .
H4 H 0.288277 1.178489 0.287750 0.015 Uiso 1 1 calc R U . . .
C7 C 0.4985(2) 1.0333(5) 0.39460(15) 0.0120(5) Uani 1 1 d . . . . .
O7 O -0.07288(17) -1.0868(3) 0.68449(12) 0.0138(4) Uani 1 1 d . . . . .
C6 C 0.5831(3) 1.3355(5) 0.37414(17) 0.0178(6) Uani 1 1 d . . . . .
H6A H 0.641779 1.361526 0.347350 0.021 Uiso 1 1 calc R U . . .
H6B H 0.582812 1.451226 0.409293 0.021 Uiso 1 1 calc R U . . .
O6 O 0.01535(18) -0.3607(3) 0.57124(12) 0.0150(4) Uani 1 1 d . . . . .
C5 C 0.4332(2) 1.1552(5) 0.34587(15) 0.0118(5) Uani 1 1 d . . . . .
O5 O 0.18505(18) -0.4152(3) 0.56533(12) 0.0163(4) Uani 1 1 d . . . . .
O8 O 0.08603(18) -1.2386(3) 0.73259(12) 0.0161(5) Uani 1 1 d . . . . .
C8 C 0.4662(2) 0.8453(5) 0.42128(15) 0.0114(5) Uani 1 1 d . . . . .
H8 H 0.510907 0.764218 0.455054 0.014 Uiso 1 1 calc R U . . .
C9 C 0.0961(2) -0.4687(5) 0.58494(15) 0.0116(5) Uani 1 1 d . . . . .
C10 C 0.0986(2) -0.6744(4) 0.62511(15) 0.0107(4) Uani 1 1 d . . . . .
C11 C 0.0027(2) -0.7700(4) 0.63455(15) 0.0107(4) Uani 1 1 d . . . . .
H11 H -0.062652 -0.705798 0.617048 0.013 Uiso 1 1 calc R U . . .
C12 C 0.0088(2) -0.9607(5) 0.67036(15) 0.0110(5) Uani 1 1 d . . . . .
C13 C -0.0257(2) -1.2591(5) 0.72809(16) 0.0131(6) Uani 1 1 d . . . . .
H13A H -0.046623 -1.249922 0.775449 0.016 Uiso 1 1 calc R U . . .
H13B H -0.048989 -1.399275 0.707285 0.016 Uiso 1 1 calc R U . . .
C14 C 0.1031(2) -1.0524(5) 0.69874(15) 0.0112(5) Uani 1 1 d . . . . .
C15 C 0.1979(2) -0.9612(5) 0.69069(16) 0.0126(5) Uani 1 1 d . . . . .
H15 H 0.262575 -1.024924 0.710002 0.015 Uiso 1 1 calc R U . . .
C16 C 0.1937(2) -0.7695(5) 0.65246(16) 0.0118(5) Uani 1 1 d . . . . .
H16 H 0.257231 -0.702555 0.644964 0.014 Uiso 1 1 calc R U . . .
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'
Hg Hg -2.3894 9.2266 '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 Hg1 Hg2 175.56(6) . . ?
O2 C1 O1 122.9(3) . . ?
O2 C1 C2 121.2(3) . . ?
O1 C1 C2 115.8(2) . . ?
C1 O1 Hg1 105.47(18) . . ?
O5 Hg2 Hg1 169.26(6) . . ?
C3 C2 C8 120.8(3) . . ?
C3 C2 C1 120.2(3) . . ?
C8 C2 C1 119.0(3) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 O3 C6 105.5(2) . . ?
C7 O4 C6 105.5(2) . . ?
C5 C4 C3 116.3(3) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
C8 C7 O4 128.4(3) . . ?
C8 C7 C5 122.2(3) . . ?
O4 C7 C5 109.4(3) . . ?
C12 O7 C13 105.8(2) . . ?
O4 C6 O3 107.6(2) . . ?
O4 C6 H6A 110.2 . . ?
O3 C6 H6A 110.2 . . ?
O4 C6 H6B 110.2 . . ?
O3 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O3 C5 C4 127.5(3) . . ?
O3 C5 C7 110.2(3) . . ?
C4 C5 C7 122.3(3) . . ?
C9 O5 Hg2 110.43(18) . . ?
C14 O8 C13 106.1(2) . . ?
C7 C8 C2 116.7(3) . . ?
C7 C8 H8 121.7 . . ?
C2 C8 H8 121.7 . . ?
O6 C9 O5 123.3(3) . . ?
O6 C9 C10 122.1(3) . . ?
O5 C9 C10 114.6(3) . . ?
C16 C10 C11 120.8(3) . . ?
C16 C10 C9 120.7(3) . . ?
C11 C10 C9 118.5(3) . . ?
C12 C11 C10 116.4(3) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C11 C12 O7 127.4(3) . . ?
C11 C12 C14 122.6(3) . . ?
O7 C12 C14 110.0(2) . . ?
O8 C13 O7 107.6(2) . . ?
O8 C13 H13A 110.2 . . ?
O7 C13 H13A 110.2 . . ?
O8 C13 H13B 110.2 . . ?
O7 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O8 C14 C15 127.8(3) . . ?
O8 C14 C12 110.2(3) . . ?
C15 C14 C12 122.0(3) . . ?
C14 C15 C16 116.4(3) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 H15 121.8 . . ?
C10 C16 C15 121.7(3) . . ?
C10 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
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
Hg1 O1 2.132(2) . ?
Hg1 Hg2 2.51602(18) . ?
C1 O2 1.229(3) . ?
C1 O1 1.307(4) . ?
C1 C2 1.500(4) . ?
Hg2 O5 2.126(2) . ?
C2 C3 1.399(4) . ?
C2 C8 1.406(4) . ?
C3 C4 1.401(4) . ?
C3 H3 0.9500 . ?
O3 C5 1.367(4) . ?
O3 C6 1.441(4) . ?
O4 C7 1.379(4) . ?
O4 C6 1.437(4) . ?
C4 C5 1.373(4) . ?
C4 H4 0.9500 . ?
C7 C8 1.370(4) . ?
C7 C5 1.392(4) . ?
O7 C12 1.374(4) . ?
O7 C13 1.443(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O6 C9 1.237(4) . ?
O5 C9 1.303(4) . ?
O8 C14 1.366(3) . ?
O8 C13 1.438(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.497(4) . ?
C10 C16 1.395(4) . ?
C10 C11 1.410(4) . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 C14 1.384(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.378(4) . ?
C15 C16 1.401(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
