Unusual complexes of trapped methanol with azacryptands.
Hossain, Md Alamgir; Saeed, Musabbir A.; Gryn'ova, Ganna; Powell, Douglas R.; Leszczynski, Jerzy; CrystEngComm / RSC 2010 (2010) 4042–4044; doi:10.1039/C0CE00162G

data_7212822
_publ_section_title
;
 Unusual complexes of trapped methanol with azacryptands.
;
_journal_issue                   12
_journal_name_full               'CrystEngComm / RSC'
_journal_page_first              4042
_journal_page_last               4044
_journal_paper_doi               10.1039/C0CE00162G
_journal_volume                  2010
_journal_year                    2010
_chemical_formula_moiety
'C30 H56 N8 S3, H S O4, 3.5(S O4), C H4 O, 6(H2 O)'
_chemical_formula_sum            'C31 H73 N8 O25 S7.5'
_chemical_formula_weight         1198.42
_chemical_name_systematic
;
?
;
_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                97.812(7)
_cell_angle_beta                 96.193(7)
_cell_angle_gamma                101.013(8)
_cell_formula_units_Z            2
_cell_length_a                   11.8698(14)
_cell_length_b                   14.1475(18)
_cell_length_c                   16.133(2)
_cell_measurement_reflns_used    1199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.8
_cell_measurement_theta_min      34.5
_cell_volume                     2609.5(6)
_computing_cell_refinement       'Bruker SAINT, 1998'
_computing_data_collection       'Bruker SMART, 1998'
_computing_data_reduction        'Bruker SAINT, 1998'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35658
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.69
_diffrn_reflns_theta_min         3.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.763
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9413
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0800P)^2^+2.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                6712
_reflns_number_total             9413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0ce00162g.txt
_cod_data_source_block           09077
_cod_original_formula_sum        'C31 H73 N8 O25 S7.50'
_cod_database_code               7212822