Conformational adaptations of acyclic receptor templated by weakly coordinating anions
Đilović, I.; Užarević, K.; CrystEngComm 17 (2015) 3153–; doi:10.1039/C4CE02413C

data_7219894
_publ_section_title
;
 Conformational adaptations of acyclic receptor templated by weakly
 coordinating anions
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3153
_journal_paper_doi               10.1039/C4CE02413C
_journal_volume                  17
_journal_year                    2015
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         'C20 H26 N3 O6, C N S, C H4 O'
_chemical_formula_sum            'C22 H30 N4 O7 S'
_chemical_formula_weight         494.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                96.449(6)
_cell_angle_beta                 106.074(6)
_cell_angle_gamma                97.869(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0072(5)
_cell_length_b                   11.8432(9)
_cell_length_c                   13.3307(9)
_cell_measurement_temperature    120
_cell_volume                     1188.22(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.1408
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8861
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                2443
_reflns_number_total             4543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02413c2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7219894--7219898.cif.'
_cod_original_cell_volume        1188.22(14)
_cod_original_formula_sum        'C22 H30 N4 O7 S1'
_cod_database_code               7219894