Synthesis, structural characterization and biological properties of cyclometalated iridium(iii) complexes containing [1,2,5]-thiadiazolo-[3,4-f]-[1,10]-phenanthroline
Bhat, Satish S.; S., Naveen; Revankar, Vidyanand K.; Lokanath, N. K.; Pinjari, Rahul V.; Kumbar, Vijay; Bhat, Kishore; New Journal of Chemistry 44 (2020) 17442–17452; doi:10.1039/D0NJ03421E

data_7059991
_publ_section_title
;
 Synthesis, structural characterization and biological properties of
 cyclometalated iridium(iii) complexes containing
 [1,2,5]-thiadiazolo-[3,4-f]-[1,10]-phenanthroline
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17442
_journal_page_last               17452
_journal_paper_doi               10.1039/D0NJ03421E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C38 H22 Ir N6 S, Cl O4, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H28 Cl Ir N8 O4 S'
_chemical_formula_weight         968.43
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Light-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-03 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7750(6)
_cell_length_b                   17.4755(6)
_cell_length_c                   22.2462(7)
_cell_measurement_temperature    296(2)
_cell_volume                     7687.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44770
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        64.588
_diffrn_reflns_theta_max         64.588
_diffrn_reflns_theta_min         3.917
_exptl_absorpt_coefficient_mu    8.325
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             3824
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         2.688
_refine_diff_density_min         -2.906
_refine_diff_density_rms         0.381
_refine_ls_extinction_coef       0.00050(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0775
_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^)+(0.1672P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5337
_reflns_number_total             6271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03421e2.cif
_cod_data_source_block           irpt2clo4
_cod_depositor_comments
'Adding full bibliography for 7059990--7059991.cif.'
_cod_database_code               7059991
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00J(H00J), C00K(H00K),
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C010(H010), C014(H014), C017(H017), C018(H018),
 C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'