Crystal structure of 2,2''-bis(2,7-dichloro-9-hydroxy-9<i>H</i>-fluoren-9-yl)-1,1':4',1''-terphenyl triethylamine trisolvate
Klien, Henrik; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 71 (2015) 1439–1443; doi:10.1107/S2056989015018824

data_2241301
_publ_section_title
;
 Crystal structure of
 2,2''-bis(2,7-dichloro-9-hydroxy-9<i>H</i>-fluoren-9-yl)-1,1':4',1''-terphenyl
 triethylamine trisolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1439
_journal_page_last               1443
_journal_paper_doi               10.1107/S2056989015018824
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C44 H26 Cl4 O2, 3C6 H15 N'
_chemical_formula_moiety         'C44 H26 Cl4 O2, 3(C6 H15 N)'
_chemical_formula_sum            'C62 H71 Cl4 N3 O2'
_chemical_formula_weight         1032.01
_chemical_name_systematic
;
2,2''-Bis(2,7-dichloro-9-hydroxy-9<i>H</i>-fluoren-9-yl)-1,1':4',1''-terphenyl
triethylamine trisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                68.3730(10)
_cell_angle_beta                 66.8370(10)
_cell_angle_gamma                67.5580(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5995(2)
_cell_length_b                   14.8094(2)
_cell_length_c                   15.7705(3)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.29
_cell_measurement_theta_min      2.41
_cell_volume                     2800.13(8)
_computing_cell_refinement
;
SAINT (Sheldrick, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_min         1.453
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.8999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         14031
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+1.6165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                11477
_reflns_number_total             14031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2345sup1.cif
_cod_data_source_block           I
_cod_database_code               2241301
_cod_database_fobs_code          2241301
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.943
_shelx_hkl_checksum              18836
_shelx_res_checksum              98696
_shelxl_version_number           .2013