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_7230630
_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 F4 O2'
_chemical_formula_sum            'C6 F4 O2'
_chemical_formula_weight         180.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v16                '
_audit_update_record
;
2018-04-29 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 106.8960(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.5213(2)
_cell_length_b                   5.35080(10)
_cell_length_c                   8.8186(2)
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.27
_cell_measurement_theta_min      4.59
_cell_volume                     294.435(13)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.04300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19646
_diffrn_reflns_theta_full        50.13
_diffrn_reflns_theta_max         50.13
_diffrn_reflns_theta_min         5.02
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;     
Bruker D8 Venture, APEX III (v.2016.5-0)  
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.77
_exptl_crystal_size_min          0.38
_refine_ls_extinction_coef       0.12918
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                2290
_reflns_number_total             3082
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c8ce00697k2.cif
_cod_data_source_block           FBQ
_cod_depositor_comments
'Adding full bibliography for 7230630--7230631.cif.'
_cod_original_sg_symbol_H-M      'P 21/c''
_cod_database_code               7230630