Two terphenyl-based diol hosts and corresponding solvent inclusions with dimethylformamide and acetonitrile
Klien, Hendrik; Seichter, Wilhelm; Skobridis, Konstantinos; Weber, Edwin; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615014035

data_2020079
_publ_section_title
;
 Two terphenyl-based diol hosts and corresponding solvent inclusions with
 dimethylformamide and acetonitrile
;
_journal_coeditor_code           LY3017
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615014035
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C48 H42 O2 , C2 H3 N'
_chemical_formula_moiety         'C48 H42 O2, C2 H3 N'
_chemical_formula_sum            'C50 H45 N O2'
_chemical_formula_weight         691.87
_chemical_name_systematic
;
2,2''-Bis[hydroxybis(4-methylphenyl)methyl]-1,1':4',1''-terphenyl
acetonitrile monosolvate
;
_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                83.687(2)
_cell_angle_beta                 78.583(2)
_cell_angle_gamma                76.417(2)
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_cell_length_a                   7.9452(2)
_cell_length_b                   14.2079(4)
_cell_length_c                   17.8589(5)
_cell_measurement_reflns_used    4522
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.33
_cell_volume                     1916.57(9)
_computing_cell_refinement
;
SAINT-NT (Sheldrick, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT-NT (Sheldrick, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
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SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
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SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33150
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.745
_diffrn_reflns_theta_min         2.677
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       irregular
_exptl_crystal_F_000             736
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_exptl_crystal_size_mid          0.100
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_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.6918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                5876
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ly3017sup1.cif
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_shelx_estimated_absorpt_t_min   0.988
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_shelx_hkl_checksum              55165
_shelx_res_checksum              2399
_shelxl_version_number           .2013