Additive induced polymorphism. The pentafluorophenol–pentafluoroaniline system
Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R.; CrystEngComm 11 (2009) 229–231; doi:10.1039/b810088h

data_7200212
_publ_section_title
;
 Additive induced polymorphism. The pentafluorophenol--pentafluoroaniline
 system
;
_journal_coden_ASTM              CRECF4
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              229
_journal_page_last               231
_journal_paper_doi               10.1039/b810088h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C6 H2 F5 N, 2(C6 H F5 O)'
_chemical_formula_sum            'C18 H4 F15 N O2'
_chemical_formula_weight         551.22
_chemical_name_common
'cocrystal pentafluorophenol * pentafluoroaniline 6:3'
_chemical_name_systematic
;
cocrystal pentafluorophenol * pentafluoroaniline 6:3
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   21.1790(5)
_cell_length_b                   17.0734(4)
_cell_length_c                   16.6258(4)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      35.728
_cell_measurement_theta_min      2.355
_cell_volume                     5464.7(2)
_computing_cell_refinement       'BRUKER AXS SMART APEX 2 Vers. 2.1-4'
_computing_data_collection       'BRUKER AXS SMART APEX 2 Vers. 2.1-4'
_computing_data_reduction        'BRUKER AXS SMART APEX 2 Vers. 2.1-4'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12'
_computing_structure_solution    'BRUKER AXS SHELXTL (c) 2001 / Vers.6.12'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.804
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type
;
Siemens SMART three axis goniometer with APEX II area detector system
;
_diffrn_measurement_method
;
Data collection strategy APEX 2 / COSMO

with chi = 0
;
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84547
_diffrn_reflns_theta_full        36.15
_diffrn_reflns_theta_max         36.15
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.8506
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
BRUKER AXS SMART APEX 2 Vers. 2.1-4
R.H. Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         17115
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+2.6132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                10484
_reflns_number_total             17115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B810088H.txt
_cod_data_source_block           pfcoc_133_0m
_cod_depositor_comments
;
 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.
 
 Antanas Vaitkus,
 2019-09-17 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7200212