Bis{5-[(2-propyn-1-yloxy)methyl]-1,3-phenylene}-32-crown-10
Yang, Yu; Xu, Zhi-kai; Yang, Deng-ke; Pan, Shao-wu; Jiang, La-sheng; Acta Crystallographica Section E 67 (2011) o3244–; doi:10.1107/S1600536811046435

data_2232829
_publ_section_title
;
 Bis{5-[(2-propyn-1-yloxy)methyl]-1,3-phenylene}-32-crown-10
;
_journal_coeditor_code           LD2029
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3244
_journal_paper_doi               10.1107/S1600536811046435
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C36 H48 O12'
_chemical_formula_moiety         'C36 H48 O12'
_chemical_formula_sum            'C36 H48 O12'
_chemical_formula_weight         672.74
_chemical_name_systematic
;
17,35-Bis[(2-propyn-1-yloxy)methyl]-2,5,8,11,14,20,23,26,29,32-
decaoxatricyclo[31.3.1.1^15,19^]octatriaconta-1(37),15,17,19(38),33,35-hexaene
;
_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                97.213(2)
_cell_angle_beta                 98.658(2)
_cell_angle_gamma                99.226(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2256(13)
_cell_length_b                   9.8561(14)
_cell_length_c                   10.0808(14)
_cell_measurement_temperature    298(2)
_cell_volume                     883.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f 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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4551
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.206
_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     217
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0506P)^2^+0.1259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2350
_reflns_number_total             3108
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2029.cif
_cod_data_source_block           I
_cod_database_code               2232829
_cod_database_fobs_code          2232829