Cocrystals composed of 4,4'-(fluorene-9,9-diyl)diphenol and 6-methyl-2<i>H</i>-pyridone
Lavy, T.; Meirovich, N.; Sparkes, H. A.; Howard, J. A. K.; Kaftory, M.; Acta Crystallographica Section C 63 (2007) o89–o92; doi:10.1107/S010827010604474X

data_2015771
_publ_section_title
;
 Cocrystals composed of 4,4'-(fluorene-9,9-diyl)diphenol and
 6-methyl-2<i>H</i>-pyridone
;
_journal_coeditor_code           AV3045
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o89
_journal_page_last               o92
_journal_paper_doi               10.1107/S010827010604474X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H18 O2, 3C6 H7 N O, 3H2 O'
_chemical_formula_moiety         'C25 H18 O2, 3(C6 H7 N O), 3(H2 O)'
_chemical_formula_sum            'C43 H45 N3 O8'
_chemical_formula_weight         731.82
_chemical_name_systematic
;
4,4'-(fluorene-9,9-diyl)diphenol--6-methyl-2H-pyridone--water (1/3/3)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.133(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.432(4)
_cell_length_b                   14.665(5)
_cell_length_c                   35.675(10)
_cell_measurement_reflns_used    4069
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      2.644
_cell_measurement_theta_min      2.284
_cell_volume                     7550(4)
_computing_cell_refinement       'SAINT-NT ?? (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2000)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics
'ORTEP (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 6K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'60W microfocus Bede Microsource with glass polycapillary optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            24437
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                5287
_reflns_number_total             6729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3045.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2015771
_cod_database_fobs_code          2015771