4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)bis(benzoyl chloride)
Rodríguez de Barbarín, Cecilia; Bernès, Sylvain; Macossay, Javier; Cassidy, Patrick E.; Acta Crystallographica Section E 62 (2006) o3602–o3603; doi:10.1107/S1600536806028236

data_2209992
_publ_section_title
;
 4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)bis(benzoyl chloride)
;
_journal_coeditor_code           SA2010
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3602
_journal_page_last               o3603
_journal_paper_doi               10.1107/S1600536806028236
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C17 H8 Cl2 F6 O2'
_chemical_formula_sum            'C17 H8 Cl2 F6 O2'
_chemical_formula_weight         429.13
_chemical_melting_point          416
_chemical_name_common
;
2,2-Bis(4-chloroformylbenzyl)-1,1,1,3,3,3-hexafluoropropane
;
_chemical_name_systematic
;
4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)bis(benzoyl chloride)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 98.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.338(9)
_cell_length_b                   12.299(4)
_cell_length_c                   14.677(4)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.375
_cell_measurement_theta_min      4.670
_cell_volume                     3456(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3727
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        6.4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0714P)^2^+9.4954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                1830
_reflns_number_total             3122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sa2010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209992
_cod_database_fobs_code          2209992