2,8,14,20-<i>para-</i>Methoxytetraphenylpyrogallol[4]arene dimethylformamide hexasolvate
Zambrano, Cesar; Thomas, Ray E.; Zeller, Matthias; Salvatore, Ralph N.; Dueno, Eric E.; Acta Crystallographica Section E 63 (2007) o3452–o3453; doi:10.1107/S1600536807021757

data_2214830
_publ_section_title
;
 2,8,14,20-<i>para-</i>Methoxytetraphenylpyrogallol[4]arene
 dimethylformamide hexasolvate
;
_journal_coeditor_code           PV2012
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3452
_journal_page_last               o3453
_journal_paper_doi               10.1107/S1600536807021757
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C56 H48 O16, 6C3 H7 N O'
_chemical_formula_moiety         'C56 H48 O16, 6(C3 H7 N O)'
_chemical_formula_sum            'C74 H90 N6 O22'
_chemical_formula_weight         1415.52
_chemical_name_systematic
;
2,8,14,20-<i>para-</i>Methoxytetraphenylpyrogallol[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                73.4800(10)
_cell_angle_beta                 73.5540(10)
_cell_angle_gamma                73.0030(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8399(6)
_cell_length_b                   11.6307(7)
_cell_length_c                   15.3585(9)
_cell_measurement_reflns_used    5991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.33
_cell_volume                     1732.56(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003b)'
_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, 2003a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18068
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003b)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0768P)^2^+0.8303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                7224
_reflns_number_total             8578
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2012.cif
_cod_data_source_block           I
_cod_original_cell_volume        1732.57(17)
_cod_database_code               2214830
_cod_database_fobs_code          2214830