The effect of outer-sphere anions on the spectroscopic response of metal-binding chemosensors
Ihde, Michael Henry; Covey, Gabrielle; Johnson, Ashley D. G.; Fronczek, Frank R.; Wallace, Karl; Bonizzoni, Marco; Dalton Transactions  (2022) –; doi:10.1039/D2DT01794F

data_7710947
_publ_section_title
;
 The effect of outer-sphere anions on the spectroscopic response of
 metal-binding chemosensors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01794F
_journal_year                    2022
_chemical_formula_moiety         'C33 H32 N4 O2'
_chemical_formula_sum            'C33 H32 N4 O2'
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
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_cell_volume                     2650.46(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
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_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0595
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_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_l_min       -26
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       tablet
_exptl_crystal_F_000             1096
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_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1296
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+0.1912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.2018
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01794f2.cif
_cod_data_source_block           Wallace24
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              433