Solid–gas sorption behavior of a new polymorph of azacalix[5]arene pentamethyl ether as controlled by crystal architecture
Tsue, Hirohito; Ono, Kohei; Tokita, Satoshi; Takahashi, Hiroki; Tamura, Rui; CrystEngComm 15 (2013) 1536–; doi:10.1039/c2ce26339d

data_7208978
_publ_section_title
;
 Solid--gas sorption behavior of a new polymorph of azacalix[5]arene
 pentamethyl ether as controlled by crystal architecture
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1536
_journal_paper_doi               10.1039/c2ce26339d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C67 H87 N5 O5 '
_chemical_formula_sum            'C67 H87 N5 O5'
_chemical_formula_weight         1042.45
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2009-03-11
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   13.2467(3)
_cell_length_b                   28.8514(8)
_cell_length_c                   32.3635(8)
_cell_measurement_reflns_used    21944
_cell_measurement_temperature    133.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     12368.9(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      133.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            115827
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4512.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     715
_refine_ls_number_reflns         14167
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1205P)^2^+19.3060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2478
_reflns_number_gt                10553
_reflns_number_total             14167
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ce26339d.txt
_cod_data_source_block           AC5_PhH
_cod_original_formula_sum        'C67 H87 N5 O5 '
_cod_database_code               7208978