5:1 and 2:1 cocrystals of 2,3,4,5,6-pentafluorophenol with phenazine
Czapik, Agnieszka; Gdaniec, Maria; Acta Crystallographica Section C 67 (2011) o341–o345; doi:10.1107/S0108270111027843

data_2018230
_publ_section_title
;
 5:1 and 2:1 cocrystals of 2,3,4,5,6-pentafluorophenol with phenazine
;
_journal_coeditor_code           SU3067
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o341
_journal_page_last               o345
_journal_paper_doi               10.1107/S0108270111027843
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '5C6 H F5 O , C12 H8 N2'
_chemical_formula_moiety         '5(C6 H F5 O), C12 H8 N2'
_chemical_formula_sum            'C42 H13 F25 N2 O5'
_chemical_formula_weight         1100.54
_chemical_name_systematic
;
2,3,4,5,6-pentafluorophenol--phenazine (5/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.315(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1015(7)
_cell_length_b                   4.5223(2)
_cell_length_c                   27.4753(12)
_cell_measurement_reflns_used    1638
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      56.62
_cell_measurement_theta_min      3.38
_cell_volume                     1984.35(15)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova Cu X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13006
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         76.63
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.5930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                3460
_reflns_number_total             4098
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018230
_cod_database_fobs_code          2018230