Dual Sensing by Simple Heteroditopic Salt Receptors Containing an Anthraquinone Unit.
Karbarz, Marcin; Romański, Jan; Inorganic chemistry 55 (2016) 3616–3623; doi:10.1021/acs.inorgchem.6b00132

data_4347412
_publ_section_title
;
 Dual Sensing by Simple Heteroditopic Salt Receptors Containing an
 Anthraquinone Unit.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3616
_journal_page_last               3623
_journal_paper_doi               10.1021/acs.inorgchem.6b00132
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C35.29 H40.71 Cl N3.29 Na O12.8 S'
_chemical_formula_weight         806.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 91.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5544(5)
_cell_length_b                   15.2860(8)
_cell_length_c                   28.4211(15)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.2811
_cell_measurement_theta_min      2.4690
_cell_volume                     3715.1(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33913
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1687
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0390P)^2^+1.9271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                4920
_reflns_number_total             6573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00132_si_002.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C35.29 H40.71 Cl N3.29 Na O12.80 S'
_cod_database_code               4347412
_shelx_res_checksum              78223
_shelx_hkl_checksum              49049