"Aggregation induced phosphorescence" active "rollover" iridium(iii) complex as a multi-stimuli-responsive luminescence material.
Alam, Parvej; Kaur, Gurpreet; Chakraborty, Shamik; Roy Choudhury, Angshuman; Laskar, Inamur Rahaman; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6581–6592; doi:10.1039/c4dt03424d

data_7034376
_publ_section_title
;
 &quot;Aggregation induced phosphorescence&quot; active
 &quot;rollover&quot; iridium(iii) complex as a multi-stimuli-responsive
 luminescence material.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6581
_journal_page_last               6592
_journal_paper_doi               10.1039/c4dt03424d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C46 H39 Cl Ir N2 P2, C2 H F3 O2, C2 F3 O2'
_chemical_formula_sum            'C50 H40 Cl F6 Ir N2 O4 P2'
_chemical_formula_weight         1136.43
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-02-04 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.980(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6693(6)
_cell_length_b                   34.6250(19)
_cell_length_c                   12.5781(7)
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.29
_cell_volume                     4527.9(4)
_computing_data_collection       'Bruker APEX2'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36284
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.762
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
        wR2(int) was 0.0701 before and 0.0585 after correction.
        The Ratio of minimum to maximum transmission is 0.8043.
        The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.057
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0342P)^2^+2.6843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7943
_reflns_number_total             11662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03424d2.cif
_cod_data_source_block           irs8b_0m
_cod_depositor_comments
'Adding full bibliography for 7034376--7034377.cif.'
_cod_database_code               7034376
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 O1-H1
 0.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F52B) = Uanis(F52A) = Uanis(F51B) = Uanis(F51A)
Uanis(C25) = Uanis(C26) = Uanis(C27)
4. Others
 Sof(F51B)=Sof(F52B)=1-FVAR(1)
 Sof(F52A)=Sof(F51A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C1A(H1A), C20(H20), C21(H21),
  C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_shelx_res_checksum              20651
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'