Synthesis of a new family of ionophores based on aluminum-dipyrrin complexes (ALDIPYs) and their strong recognition of alkaline earth ions.
Saikawa, Makoto; Daicho, Manami; Nakamura, Takashi; Uchida, Junji; Yamamura, Masaki; Nabeshima, Tatsuya; Chemical communications (Cambridge, England) 52 (2016) 4014–4017; doi:10.1039/c6cc00250a

data_7118610
_publ_section_title
;
 Synthesis of a new family of ionophores based on aluminum-dipyrrin
 complexes (ALDIPYs) and their strong recognition of alkaline earth ions.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4014
_journal_page_last               4017
_journal_paper_doi               10.1039/c6cc00250a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C32 H27 B N2 O4'
_chemical_formula_weight         514.36
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-08 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1558(6)
_cell_length_b                   11.8814(4)
_cell_length_c                   24.8691(8)
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_cell_measurement_temperature    120(2)
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_cell_volume                     5069.2(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0631
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       24
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            42692
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         7727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
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_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5373
_reflns_number_total             7727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00250a2.cif
_cod_data_source_block           171aa
_cod_depositor_comments
;Adding full bibliography for 7118609--7118613.cif.

 Adding full bibliography for 7118609--7118613.cif.
;
_cod_database_code               7118610
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.983
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_shelx_res_checksum              12323
_shelx_hkl_checksum              54746