2,8,14,20-Tetrakis(4-hydroxyphenyl)pyrogallol[4]arene dimethylformamide hexasolvate
Dueno, Eric E.; Ray, Thomas; Salvatore, Ralph N.; Zambrano, Cesar; Zeller, Matthias; Hunter, Allen D.; Acta Crystallographica Section E 63 (2007) o3533–o3534; doi:10.1107/S1600536807021071

data_2214866
_publ_section_title
;
 2,8,14,20-Tetrakis(4-hydroxyphenyl)pyrogallol[4]arene
 dimethylformamide hexasolvate
;
_journal_coeditor_code           SJ2285
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3533
_journal_page_last               o3534
_journal_paper_doi               10.1107/S1600536807021071
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C52 H40 O16, 6C3 H7 N O'
_chemical_formula_moiety         'C52 H40 O16, 6(C3 H7 N O)'
_chemical_formula_sum            'C70 H82 N6 O22'
_chemical_formula_weight         1359.42
_chemical_name_systematic
;
2,8,14,20-Tetrakis(4-hydroxyphenyl)pyrogallol[4]arene dimethylformamide
hexasolvate
;
_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                75.7480(10)
_cell_angle_beta                 78.4620(10)
_cell_angle_gamma                77.8910(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6481(5)
_cell_length_b                   11.5153(6)
_cell_length_c                   14.3315(7)
_cell_measurement_reflns_used    6320
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.47
_cell_volume                     1644.75(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_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 (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17256
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                7050
_reflns_number_total             8127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2285.cif
_cod_data_source_block           I
_cod_original_cell_volume        1644.80(10)
_cod_database_code               2214866
_cod_database_fobs_code          2214866