1,1,1,5,5,5-Hexafluoro-2,4-dimethoxypentane-2,4-diol
Koen, Renier; Roodt, Andreas; Visser, Hendrik G.; Muller, Theunis J.; Acta Crystallographica Section E 67 (2011) o3155–; doi:10.1107/S1600536811044813

data_2232892
_publ_section_title
;
 1,1,1,5,5,5-Hexafluoro-2,4-dimethoxypentane-2,4-diol
;
_journal_coeditor_code           PV2464
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3155
_journal_paper_doi               10.1107/S1600536811044813
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H10 F6 O4'
_chemical_formula_moiety         'C7 H10 F6 O4'
_chemical_formula_sum            'C7 H10 F6 O4'
_chemical_formula_weight         272.15
_chemical_name_systematic
;
1,1,1,5,5,5-Hexafluoro-2,4-dimethoxypentane-2,4-diol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.509(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.829(5)
_cell_length_b                   6.713(5)
_cell_length_c                   9.347(5)
_cell_measurement_reflns_used    2123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      3.27
_cell_volume                     1054.5(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5850
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.747
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.04
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.4659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                1049
_reflns_number_total             1277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2464.cif
_cod_data_source_block           I
_cod_database_code               2232892
_cod_database_fobs_code          2232892