4,6,10,12,16,18,22,24-Octa-<i>O</i>-methyl-2,8,14,20-tetrapentylresorcin[4]arene
Pansuriya, Pramod B.; Friedrich, Holger B.; Maguire, Glenn E. M.; Acta Crystallographica Section E 67 (2011) o2565–; doi:10.1107/S1600536811034003

data_2231909
_publ_section_title
;
 4,6,10,12,16,18,22,24-Octa-<i>O</i>-methyl-2,8,14,20-tetrapentylresorcin[4]arene
;
_journal_coeditor_code           HG5082
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2565
_journal_paper_doi               10.1107/S1600536811034003
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C56 H80 O8'
_chemical_formula_moiety         'C56 H80 O8'
_chemical_formula_sum            'C56 H80 O8'
_chemical_formula_weight         881.20
_chemical_name_systematic
;
4,6,10,12,16,18,22,24-Octa-<i>O</i>-methyl-2,8,14,20-
tetrapentylresorcin[4]arene
;
_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           SHELXL97
_cell_angle_alpha                98.9290(10)
_cell_angle_beta                 97.9140(10)
_cell_angle_gamma                103.5810(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2084(2)
_cell_length_b                   14.1270(2)
_cell_length_c                   23.1489(4)
_cell_measurement_reflns_used    9018
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.58
_cell_volume                     2534.93(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42741
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         0.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         12226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0818
_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^)+(0.0817P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                7816
_reflns_number_total             12226
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5082.cif
_cod_data_source_block           I
_cod_original_cell_volume        2534.93(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2231909
_cod_database_fobs_code          2231909