Characterization of the short OC⋯OC π-hole tetrel bond in the solid state
Shukla, Rahul; Chopra, Deepak; CrystEngComm 20 (2018) 3308–; doi:10.1039/C8CE00697K

data_7230631
_publ_section_title
;
 Characterization of the short O&#xE001;C&#x22EF;O&#xE001;C \p-hole tetrel
 bond in the solid state
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3308
_journal_paper_doi               10.1039/C8CE00697K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C6 Cl4 O2'
_chemical_formula_sum            'C6 Cl4 O2'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-29 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_theta_min      2.48
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.984
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_diffrn_reflns_limit_l_max       12
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_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SABABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       block
_exptl_crystal_F_000             240
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_exptl_crystal_size_min          0.41
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.3251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1093
_reflns_number_total             1219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00697k2.cif
_cod_data_source_block           ClBQ
_cod_depositor_comments
'Adding full bibliography for 7230630--7230631.cif.'
_cod_original_cell_volume        403.03(5)
_cod_database_code               7230631
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