Highly Selective Detection of H+and OH‒with a Single-Emissive Iridium(III) Complex: A Mild Approach to Conversion of Non-AIEE to AIEE Complex
Alam, Parvej; Kaur, Gurpreet; Sarmah, Amrit; Roy, Ram Kinkar; Choudhury, Angshuman Roy; Laskar, Inamur Rahaman; Organometallics 34 (2015) 4480–; doi:10.1021/acs.organomet.5b00447

data_4086291
_publ_section_title
;
 Highly Selective Detection of H+and OH--with a Single-Emissive
 Iridium(III) Complex: A Mild Approach to Conversion of Non-AIEE to AIEE
 Complex
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4480
_journal_paper_doi               10.1021/acs.organomet.5b00447
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C43 H34 Cl F4 Ir N4'
_chemical_formula_sum            'C43 H34 Cl F4 Ir N4'
_chemical_formula_weight         910.39
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                103.532(7)
_cell_angle_beta                 93.738(7)
_cell_angle_gamma                94.584(6)
_cell_formula_units_Z            2
_cell_length_a                   11.2477(14)
_cell_length_b                   11.5288(18)
_cell_length_c                   16.682(2)
_cell_measurement_reflns_used    5484
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2088.5(5)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8456
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.227
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessings, 1995'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.796
_refine_diff_density_min         -2.484
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0685
_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^)+(0.1209P)^2^+11.3677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7544
_reflns_number_total             8456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00447_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4086291
_shelx_estimated_absorpt_t_max   0.557
_shelx_estimated_absorpt_t_min   0.557
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C17) = Uanis(C18)
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C21(H21A,H21B), C20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C3(H3), C34(H34), C4(H4), C2(H2), C40(H40), C11(H11),
 C36(H36), C29(H29), C19(H19), C18(H18), N2(H2A), C15(H15), C32(H32), C12(H12),
 C1(H1), C23(H23), C41(H41), C42(H42), C43(H43), C13(H13), C5(H5), C31(H31),
 C10(H10), C9(H9), C25(H25), C30(H30)
;
_shelx_res_checksum              8028
_shelx_hkl_checksum              34733
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'