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_2020076
_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          'C44 H34 O2 , C3 H7 N O'
_chemical_formula_moiety         'C44 H34 O2, C3 H7 N O'
_chemical_formula_sum            'C47 H41 N O3'
_chemical_formula_weight         667.81
_chemical_name_systematic
;
2,2''-Bis(hydroxydiphenylmethyl)-1,1':4',1''-terphenyl
dimethylformamide monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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                105.682(2)
_cell_angle_beta                 90.853(2)
_cell_angle_gamma                117.642(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1196(5)
_cell_length_b                   9.5474(5)
_cell_length_c                   11.9920(6)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.54
_cell_volume                     878.39(8)
_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 0.984
_diffrn_measured_fraction_theta_max 0.982
_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  0.0243
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.197
_diffrn_reflns_theta_min         2.536
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       plate
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.441
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6761
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0703
_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^)+(0.0657P)^2^+2.7219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                6542
_reflns_number_total             6761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ly3017sup1.cif
_cod_data_source_block           IIA
_cod_database_code               2020076
_cod_database_fobs_code          2020076
_shelx_estimated_absorpt_t_min   0.970
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_shelx_hkl_checksum              170
_shelx_res_checksum              472
_shelxl_version_number           .2013