Tuning emission wavelength and redox properties through position of the substituent in iridium(III) cyclometallated complexes.
Davies, David L.; Lowe, Mark P.; Ryder, Karl S.; Singh, Kuldip; Singh, Shalini; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1028–1030; doi:10.1039/c0dt01311k

data_7014943
_publ_section_title
;
 Tuning emission wavelength and redox properties through position of
 the substituent in iridium(III) cyclometallated complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1028
_journal_page_last               1030
_journal_paper_doi               10.1039/c0dt01311k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '(C40 H36 Cl2 Ir2 N8 O4)8(H2 O)'
_chemical_formula_sum            'C40 H52 Cl2 Ir2 N8 O12'
_chemical_formula_weight         1292.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.880(10)
_cell_length_b                   19.871(12)
_cell_length_c                   29.233(18)
_cell_measurement_reflns_used    994
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.383
_cell_measurement_theta_min      2.479
_cell_volume                     9225(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16881
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    5.949
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 10369 reflections(SADABS);Rint 0.2781 before
correction and 0.0548 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;

Disordered H2O was omitted using the SQUEEZE option of PLATON.The solvent
accessible voids are 2023.8 3 with an estimated 1276e/cell to be added.
Sixty four solvent H2O molecules/unit cell accounting for 1024e were
included in the formula, FWt, (000) and density calculations.
PLATON Reference: Spek, A.L. (1990), Acta Cryst. A46,C-34.

;
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                1815
_reflns_number_total             2271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01311K.TXT
_cod_data_source_block           09045
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        9224(10)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7014943