4,5,6,10,11,12,16,17,18,22,23,24-Dodecakis[(methoxycarbonyl)methoxy]-2,8,14,20-tetrapentylresorcin[4]arene
Pansuriya, Pramod B.; Friedrich, Holger B.; Maguire, Glenn E. M.; Acta Crystallographica Section E 67 (2011) o3305–o3306; doi:10.1107/S1600536811047180

data_2232762
_publ_section_title
;
 4,5,6,10,11,12,16,17,18,22,23,24-Dodecakis[(methoxycarbonyl)methoxy]-2,8,14,20-tetrapentylresorcin[4]arene
;
_journal_coeditor_code           HG5135
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3305
_journal_page_last               o3306
_journal_paper_doi               10.1107/S1600536811047180
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C84 H112 O36'
_chemical_formula_moiety         'C84 H112 O36'
_chemical_formula_sum            'C84 H112 O36'
_chemical_formula_weight         1697.74
_chemical_name_systematic
;
4,5,6,10,11,12,16,17,18,22,23,24-Dodecakis[(methoxycarbonyl)methoxy]-
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           SHELXL-97
_cell_angle_alpha                102.2310(10)
_cell_angle_beta                 90.8650(10)
_cell_angle_gamma                94.9000(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8526(7)
_cell_length_b                   13.9033(7)
_cell_length_c                   23.7333(11)
_cell_measurement_reflns_used    48747
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.50
_cell_volume                     4448.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48747
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.9530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.988
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         21987
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1324P)^2^+2.1604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2510
_reflns_number_gt                14127
_reflns_number_total             21987
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5135.cif
_cod_data_source_block           I
_cod_database_code               2232762
_cod_database_fobs_code          2232762