Two bisthienylethene-Ir(iii) complexes showing acid/base-induced structural transformation and on-off luminescence switching in solution.
Cao, Deng-Ke; Hu, Jiong-Sheng; Li, Min-Qiang; Gong, Dan-Ping; Li, Xiao-Xiong; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 21008–21015; doi:10.1039/c5dt03809j

data_7037196
_publ_section_title
;
 Two bisthienylethene-Ir(iii) complexes showing acid/base-induced
 structural transformation and on-off luminescence switching in solution.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              21008
_journal_page_last               21015
_journal_paper_doi               10.1039/c5dt03809j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H30 F4 Ir N5 S2'
_chemical_formula_sum            'C42 H30 F4 Ir N5 S2'
_chemical_formula_weight         937.03
_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   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-22 deposited with the CCDC.
2015-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.573(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.722(12)
_cell_length_b                   10.353(7)
_cell_length_c                   20.409(13)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.25
_cell_volume                     3819(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_laue_measured_fraction_full 0.977
_diffrn_reflns_laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16939
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.754
_diffrn_reflns_theta_min         2.248
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.662
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.017
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8736
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5533
_reflns_number_total             8736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03809j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7037195--7037196.cif.
;
_cod_database_code               7037196
_shelxl_version_number           2014/6
_shelx_res_checksum              10960