A supramolecular H-bond driven light switch sensor for small anions.
Rommel, S. A.; Sorsche, D.; Rau, S.; Dalton transactions (Cambridge, England : 2003) 45 (2015) 74–77; doi:10.1039/c5dt04152j

data_7037303
_publ_section_title
;
 A supramolecular H-bond driven light switch sensor for small anions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              74
_journal_page_last               77
_journal_paper_doi               10.1039/c5dt04152j
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C40 H34 Ir N6, C7 H3 N2 O6 '
_chemical_formula_sum            'C47 H37 Ir N8 O6'
_chemical_formula_weight         1002.04
_chemical_name_common            '[(ppy)2Ir(tmBBI)](DNBA)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-19T16:01:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-10-19 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   30.0046(4)
_cell_length_c                   11.12950(10)
_cell_measurement_reflns_used    16146
_cell_measurement_temperature    150(2)
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_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_orient_matrix_UB_11      -0.011539
_diffrn_orient_matrix_UB_12      -0.046718
_diffrn_orient_matrix_UB_13      0.0554636
_diffrn_orient_matrix_UB_21      0.0002896
_diffrn_orient_matrix_UB_22      0.0208444
_diffrn_orient_matrix_UB_23      0.1265162
_diffrn_orient_matrix_UB_31      -0.1264668
_diffrn_orient_matrix_UB_32      0.0043022
_diffrn_orient_matrix_UB_33      -0.010712
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33117
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.469
_diffrn_reflns_theta_min         7.45
_exptl_absorpt_coefficient_mu    6.897
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.1186
_exptl_crystal_size_mid          0.0535
_exptl_crystal_size_min          0.0246
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+3.0882P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.054
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                7209
_reflns_number_total             8244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04152j2.cif
_cod_data_source_block           shelx_x
_cod_depositor_comments          'Adding full bibliography for 7037303.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7037303