"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_7034377
_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, B F4'
_chemical_formula_sum            'C46 H39 B Cl F4 Ir N2 P2'
_chemical_formula_weight         996.19
_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   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                76.140(8)
_cell_angle_beta                 73.984(8)
_cell_angle_gamma                87.580(8)
_cell_formula_units_Z            2
_cell_length_a                   9.919(2)
_cell_length_b                   13.380(3)
_cell_length_c                   16.790(3)
_cell_measurement_reflns_used    5564
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2078.8(7)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29228
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         1.299
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7300
_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    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.6508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9742
_reflns_number_total             10726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03424d2.cif
_cod_data_source_block           irs10a
_cod_depositor_comments
'Adding full bibliography for 7034376--7034377.cif.'
_cod_original_cell_volume        2078.9(7)
_cod_database_code               7034377
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C22(H22), C44(H44), C40(H40), C14(H14), C24(H24), C39(H39),
 C34(H34), C41(H41), C45(H45), C2(H2), C35(H35), C26(H26), C9(H9), C10(H10),
 C28(H28), C18(H18), C47(H47), C16(H16), C37(H37), C4(H4), C3(H3), C21(H21),
 C11(H11), C29(H29), C17(H17), C27(H27), C33(H33), C30(H30), C23(H23), C6(H6),
 C15(H15), C5(H5), C8(H8), C36(H36), C12(H12), C20(H20)
;
_shelx_res_checksum              29415
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'