Crystal structure of an acetonitrile solvate of 2-(3,4,5-triphenylphenyl)acetic acid
Seidel, Pierre; Gottwald, Franziska; Meier, Eric; Mazik, Monika; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1198–1201; doi:10.1107/S2056989024009976

data_1572950
_publ_section_title
;
 Crystal structure of an acetonitrile solvate of
 2-(3,4,5-triphenylphenyl)acetic acid
;
_journal_coeditor_code           JY2053
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1198
_journal_page_last               1201
_journal_paper_doi               10.1107/S2056989024009976
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C26 H20 O2, C2 H3 N'
_chemical_formula_moiety         'C26 H20 O2, C2 H3 N'
_chemical_formula_sum            'C28 H23 N O2'
_chemical_formula_weight         405.47
_chemical_name_systematic
;
2-(3,4,5-Triphenylphenyl)acetic acid 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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                107.025(4)
_cell_angle_beta                 114.263(4)
_cell_angle_gamma                93.898(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0737(5)
_cell_length_b                   11.1039(6)
_cell_length_c                   11.5835(6)
_cell_measurement_reflns_used    20520
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      1.96
_cell_volume                     1102.82(11)
_computing_cell_refinement
;
X-Area Recipe (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 and <i>LANA</i> (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008),
ORTEPIII for Windows (Farrugia, 2012)
;
_computing_publication_material
;
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b),
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123.00
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29260
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.964
_diffrn_source                   'Primux 50 Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0493P)^2^+0.1858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                4519
_reflns_number_total             5839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2053.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1572950.cif.'
_cod_database_code               1572950
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              20515
_shelx_res_checksum              19698