Weak intermolecular interactions and molecular aggregation in isostructural dihaloperfluoroethanes,
Olejniczak, Anna; Katrusiak, Andrzej; Vij, Ashwani; CrystEngComm 11 (2009) 1073–; doi:10.1039/b819942f

data_7200675
_publ_section_title
;
 Weak intermolecular interactions and molecular aggregation in
 isostructural dihaloperfluoroethanes,
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1073
_journal_paper_doi               10.1039/b819942f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C2 F4 Br I'
_chemical_formula_sum            'C2 Br F4 I'
_chemical_formula_weight         306.83
_chemical_name_common            1-bromo-2-iodo-1,1,2,2-tetrafluoroethane
_chemical_name_systematic
;
1-bromo-2-iodo-1,1,2,2-tetrafluoroethane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7683(12)
_cell_length_b                   6.0823(12)
_cell_length_c                   8.0112(16)
_cell_measurement_pressure       3.50E6(5)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      3.81
_cell_volume                     264.25(11)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_molecular_graphics
;X-Seed (Barbour, 2001)
and POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.4
_diffrn_measured_fraction_theta_full 0.444
_diffrn_measured_fraction_theta_max 0.444
_diffrn_measurement_device_type  'Kuma KM4CCD \k geometry'
_diffrn_measurement_method
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1960
_diffrn_reflns_theta_full        29.66
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    13.592
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Pozna\'n.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       0.003(7)
_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   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0596
_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^)+(0.1199P)^2^+2.3034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                272
_reflns_number_total             330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819942f.txt
_cod_data_source_block           BrCF2CF2I_34GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        264.26(9)
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7200675