Bright orange/red-emitting rhodium(iii) and iridium(iii) complexes: tridentate N^C^N-cyclometallating ligands lead to high luminescence efficiencies.
Gildea, Louise F.; Batsanov, Andrei S.; Williams, J. A. Gareth; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10388–10393; doi:10.1039/c3dt51211h

data_7021583
_publ_section_title
;
 Bright orange/red-emitting rhodium(iii) and iridium(iii) complexes:
 tridentate N^C^N-cyclometallating ligands lead to high luminescence
 efficiencies.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10388
_journal_page_last               10393
_journal_paper_doi               10.1039/c3dt51211h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C35 H23 Cl N3 Rh,3(C Cl3 D)'
_chemical_formula_sum            'C38 H23 Cl10 D3 N3 Rh'
_chemical_formula_weight         985.05
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-05
_audit_creation_method
;
  Olex2 1.1-beta (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.547(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7369(5)
_cell_length_b                   20.9651(9)
_cell_length_c                   15.5635(9)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.39
_cell_volume                     3891.5(5)
_computing_cell_refinement       'SAINT v7.46A (Bruker, 2008)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_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
'SHELXL-2013/2, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
_computing_structure_solution
'XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52935
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.7285
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0897 before and 0.0377 after correction.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.115
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         11310
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+31.4764P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                9377
_reflns_number_total             11310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51211h.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7021583
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C9-H9 = C6-H6 = C4-H4 = C18-H18
 0.95 with sigma of 0.02
 Cl5A-C37 \\sim Cl7B-C37 \\sim Cl7A-C37 \\sim Cl6B-C37 \\sim Cl6A-C37
 \\sim Cl5B-C37 with sigma of 0.02
 Cl10-C38B \\sim Cl10-C38A \\sim Cl9-C38A \\sim Cl9-C38B
 with sigma of 0.02
3. Others
 Fixed Sof: Cl5A(0.88) Cl5B(0.12) Cl6A(0.88) Cl6B(0.12) Cl7A(0.88) Cl7B(0.12)
 Cl8A(0.5) Cl8B(0.5) C38A(0.5) D38A(0.5) C38B(0.5) D38B(0.5)
4.a Riding coordinates:
 C5(H5), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C19(H19), C20(H20),
 C21(H21), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(D36), C37(D37), C38A(D38A), C38B(D38B)
;
_shelxl_version_number           2013-2