Synthesis and evaluation of a novel ionophore based on a thiacalix[4]arene derivative bearing imidazole units
Zhao, Jiang-Lin; Tomiyasu, Hirotsugu; Ni, Xin-Long; Zeng, Xi; Elsegood, Mark R. J.; Redshaw, Carl; Rahman, Shofiur; Georghiou, Paris E.; Yamato, Takehiko; New J. Chem. 38 (2014) 6041–; doi:10.1039/C4NJ01099J

data_7054447
_publ_section_title
;
 Synthesis and evaluation of a novel ionophore based on a
 thiacalix[4]arene derivative bearing imidazole units
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              6041
_journal_paper_doi               10.1039/C4NJ01099J
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C50 H60 N4 O4 S4, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C51 H68 N4 O7 S4'
_chemical_formula_weight         977.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2947(5)
_cell_length_b                   21.6351(9)
_cell_length_c                   37.7271(15)
_cell_measurement_reflns_used    17691
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.17
_cell_volume                     10851.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            98199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.203
_diffrn_reflns_theta_min         1.874
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         12054
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+6.3083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8953
_reflns_number_total             12054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nj01099j3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7054446--7054447.cif.'
_cod_database_code               7054447
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2014-3
_shelx_res_checksum              58965