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_7212821
_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         'C36 H60 N8, 3(O4 S), (C H4 O), 12(H2 O)'
_chemical_formula_sum            'C37 H88 N8 O25 S3'
_chemical_formula_weight         1141.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.234(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.303(2)
_cell_length_b                   16.583(2)
_cell_length_c                   23.124(3)
_cell_measurement_reflns_used    2035
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.13
_cell_measurement_theta_min      2.98
_cell_volume                     5688.0(13)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11543
_diffrn_reflns_theta_full        30.92
_diffrn_reflns_theta_max         30.92
_diffrn_reflns_theta_min         4.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.918
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                1394
_reflns_number_total             1749
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0ce00162g.txt
_cod_data_source_block           09058
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212821