Experimental charge density of octafluoro-1,2-dimethylenecyclobutane: atomic volumes and charges in a perfluorinated hydrocarbon
Lentz, Dieter; Patzschke, Mona; Bach, Ansgar; Scheins, Stephan; Luger, Peter; Organic & Biomolecular Chemistry 1 (2003) 409–414; doi:10.1039/b208704a

data_7150448
_publ_section_title
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 Experimental charge density of octafluoro-1,2-dimethylenecyclobutane:
 atomic volumes and charges in a perfluorinated hydrocarbon
;
_journal_coden_ASTM              OBCRAK
_journal_issue                   2
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              409
_journal_page_last               414
_journal_paper_doi               10.1039/b208704a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C6 F8'
_chemical_formula_sum            'C6 F8'
_chemical_formula_weight         224.06
_chemical_name_systematic        octafluoro-1,2-dimethylenecyclobutane
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.87(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.134(1)
_cell_length_b                   7.1110(8)
_cell_length_c                   12.699(2)
_cell_measurement_reflns_used    27039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.9
_cell_measurement_theta_min      3.3
_cell_volume                     721.34(17)
_computing_cell_refinement       'SMART, SAINT (Siemens, 1996)'
_computing_data_collection       'Bruker AXS SMART CCD diffractometer'
_computing_data_reduction        'SMART (Siemens, 1996)'
_computing_molecular_graphics    'Koritsanszky et al, (1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'Koritsanszky et al, (1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            48515
_diffrn_reflns_theta_max         53.49
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.6
_exptl_crystal_size_rad          0.5
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_Flack   none
_refine_ls_goodness_of_fit_ref   2.52
_refine_ls_hydrogen_treatment    ' no hydrogen in the molecule'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                5127
_reflns_number_total             8383
_reflns_threshold_expression     'I > 3 \s(I)'
_cod_data_source_file            b208704a.txt
_cod_data_source_block           ac
_cod_depositor_comments
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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        721.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7150448