Selective recognition of “solvent” molecules in solution and the solid state by 1,4-dimethoxypillar[5]arene driven by attractive forces
Tan, Li-Li; Zhang, Yumo; Li, Bao; Wang, Kai; Zhang, Sean Xiao-An; Tao, Yanchun; Yang, Ying-Wei; New Journal of Chemistry 38 (2014) 845–; doi:10.1039/c3nj01498c

data_7053856
_publ_section_title
;
 Selective recognition of &#x201C;solvent&#x201D; molecules in solution
 and the solid state by 1,4-dimethoxypillar[5]arene driven by attractive
 forces
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              845
_journal_paper_doi               10.1039/c3nj01498c
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C45 H50 O10, C H2 Cl2'
_chemical_formula_sum            'C46 H52 Cl2 O10'
_chemical_formula_weight         835.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.928(4)
_cell_length_b                   14.928(4)
_cell_length_c                   39.286(10)
_cell_measurement_reflns_used    26715
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.10
_cell_volume                     8755(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            41658
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.9256
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4991
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+3.9339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                3413
_reflns_number_total             4991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01498c.txt
_cod_data_source_block           tll18-3
_cod_original_cell_volume        8754(4)
_cod_original_sg_symbol_H-M      'I 4(1)/a'
_cod_database_code               7053856