2,8,14,20-Tetraphenylpyrogallol[4]arene dimethylformamide octasolvate
Jorden Paul Kass; Cesar H. Zambrano; Matthias Zeller; Allen D. Hunter; Eric Efrain Dueno; Acta Crystallographica Section E 62 (2006) o3179–o3180; doi:10.1107/S160053680602469X

data_2209845
_publ_section_title
;
 2,8,14,20-Tetraphenylpyrogallol[4]arene dimethylformamide octasolvate
;
_journal_coeditor_code           HB2095
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3179
_journal_page_last               o3180
_journal_paper_doi               10.1107/S160053680602469X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C52 H40 O12, 8C3 H7 N O'
_chemical_formula_moiety         'C52 H40 O12, 8C3 H7 N O'
_chemical_formula_sum            'C76 H96 N8 O20'
_chemical_formula_weight         1441.61
_chemical_melting_point          632
_chemical_name_common            2,8,14,20-Tetra(phenyl)pyrogallol[4]arene
_chemical_name_systematic
;
2,8,14,20-Tetraphenylpyrogallol[4]arene dimethylformamide octasolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.282(5)
_cell_angle_beta                 101.099(5)
_cell_angle_gamma                106.854(5)
_cell_formula_units_Z            1
_cell_length_a                   12.199(4)
_cell_length_b                   12.397(4)
_cell_length_c                   13.712(4)
_cell_measurement_reflns_used    8495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.56
_cell_volume                     1831.4(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18122
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+0.3671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                5924
_reflns_number_total             8997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2095.cif
_cod_data_source_block           I
_cod_original_cell_volume        1831.5(9)
_cod_database_code               2209845
_cod_database_fobs_code          2209845