Cyclometalated iridium(iii) complexes of (aryl)ethenyl functionalized 2,2′-bipyridine: synthesis, photophysical properties and trans‒cis isomerization behavior
Sinha, Soumalya; Mandal, Soumik; Gupta, Parna; RSC Adv. 5 (2015) 99529–; doi:10.1039/C5RA16214A

data_7223324
_publ_section_title
;
 Cyclometalated iridium(iii) complexes of (aryl)ethenyl functionalized
 2,2&#x2032;-bipyridine: synthesis, photophysical properties and
 trans--cis isomerization behavior
;
_journal_issue                   120
_journal_name_full               'RSC Adv.'
_journal_page_first              99529
_journal_paper_doi               10.1039/C5RA16214A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C50 H40 Ir N4 O2, F6 P'
_chemical_formula_sum            'C50 H40 F6 Ir N4 O2 P'
_chemical_formula_weight         1066.08
_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_primary     direct
_audit_creation_date             2015-02-18
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-02-18 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.761(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.991(12)
_cell_length_b                   13.426(10)
_cell_length_c                   22.927(17)
_cell_measurement_temperature    100
_cell_volume                     4851(6)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.984347
_diffrn_measured_fraction_theta_max 0.984347
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7429
_diffrn_reflns_theta_full        16.840498
_diffrn_reflns_theta_max         16.84
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.4597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.251274
_refine_diff_density_min         -1.138838
_refine_diff_density_rms         0.204296
_refine_ls_d_res_high            1.226630
_refine_ls_d_res_low             14.095537
_refine_ls_goodness_of_fit_ref   0.971271
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    81
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2704
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.016437
_refine_ls_R_factor_all          0.112489
_refine_ls_R_factor_gt           0.070144
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+23.8897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.189751
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -12
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -9
_reflns_number_gt                1740
_reflns_number_total             2704
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ra16214a3.cif
_cod_data_source_block           1_DARK
_cod_database_code               7223324