Blue-emitting bolaamphiphilic zwitterionic iridium(iii) complex.
Darmawan, Noviyan; Sambri, Letizia; Daniliuc, Constantin G.; De Cola, Luisa; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3664–3670; doi:10.1039/c8dt04833a

data_7048961
_publ_section_title
;
 Blue-emitting bolaamphiphilic zwitterionic iridium(iii) complex.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3664
_journal_page_last               3670
_journal_paper_doi               10.1039/c8dt04833a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C41 H41 F4 Ir N6 O4 S'
_chemical_formula_weight         982.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2019-02-07 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.576(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.6832(7)
_cell_length_b                   17.0543(3)
_cell_length_c                   17.4993(2)
_cell_measurement_reflns_used    15576
_cell_measurement_temperature    223.(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      4.11
_cell_volume                     9054.7(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection
;
Collect (Nonius B.V., 1998)
;
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223.(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26963
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.11
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         15576
_refine_ls_number_restraints     686
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+61.8354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                11811
_reflns_number_total             15576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04833a1.cif
_cod_data_source_block           fro5551
_cod_depositor_comments          'Adding full bibliography for 7048961.cif.'
_cod_database_code               7048961
_shelx_res_checksum              59721
_shelx_fab_checksum              88289