Loose crystals engineered by mismatched halogen bonds in hexachloroethane
Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej; CrystEngComm 20 (2018) 328–; doi:10.1039/C7CE01980G

data_7229664
_publ_section_title
;
 Loose crystals engineered by mismatched halogen bonds in hexachloroethane
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              328
_journal_paper_doi               10.1039/C7CE01980G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C2 Cl6'
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.72
_chemical_name_systematic
; 
 Hexachloroethane 
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.618(3)
_cell_length_b                   9.5461(3)
_cell_length_c                   5.9958(2)
_cell_measurement_reflns_used    2381
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      3.88
_cell_volume                     607.74(17)
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlis Pro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         3190000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.422
_diffrn_measured_fraction_theta_max 0.422
_diffrn_measurement_device_type  'Xcalibur Eos'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3939
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Rigaku Oxford Diffraction, 2015
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^\l\^3\^/sin(2\q)]\^-1/4
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0201
_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/[\s\^2\^(Fo\^2\^)+(0.0385P)\^2\^+0.0303P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                295
_reflns_number_total             337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01980g2.cif
_cod_data_source_block           HCE_295K_319GPa
_cod_depositor_comments
'Adding full bibliography for 7229662--7229668.cif.'
_cod_database_code               7229664