5,5'-Dimethyl-4,4'-(3,3,4,4,5,5-hexafluorocyclopentene-1,2-diyl)bis(thiophene-2-carboxylic acid) acetone 0.25-solvate
Xue-Dong Liu; Qing-Xiao Tong; Ruji Wang; Fushi Zhang; Acta Crystallographica Section E 62 (2006) o3038–o3039; doi:10.1107/S1600536806023609

data_2209390
_publ_section_title
;5,5'-Dimethyl-4,4'-(3,3,4,4,5,5-hexafluorocyclopentene-1,2-diyl)bis(thiophene-2-carboxylic
 acid) acetone 0.25-solvate
;
_journal_coeditor_code           BI2015
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3038
_journal_page_last               o3039
_journal_paper_doi               10.1107/S1600536806023609
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H10 F6 O4 S2, 0.25C3 H6 O'
_chemical_formula_moiety         'C17 H10 F6 O4 S2, 0.25C3 H6 O'
_chemical_formula_sum            'C17.75 H11.5 F6 O4.25 S2'
_chemical_formula_weight         470.89
_chemical_name_systematic
;5,5'-Dimethyl-4,4'-(3,3,4,4,5,5-hexafluorocyclopentene-1,2-diyl)bis(thiophene-
2-carboxylic
 acid) acetone 0.25-solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.855(8)
_cell_angle_beta                 84.902(9)
_cell_angle_gamma                75.965(10)
_cell_formula_units_Z            4
_cell_length_a                   8.8885(11)
_cell_length_b                   15.1907(17)
_cell_length_c                   16.734(2)
_cell_measurement_reflns_used    59
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.58
_cell_measurement_theta_min      2.61
_cell_volume                     2044.4(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7484
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.001P)^2^+4.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                3915
_reflns_number_total             6969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2044.5(4)
_cod_database_code               2209390
_cod_database_fobs_code          2209390