Colour tuning by the ring roundabout: [Ir(C^N)2(N^N)]+emitters with sulfonyl-substituted cyclometallating ligands
Ertl, Cathrin D.; Cerdá, Jesús; Junquera-Hernández, José M.; Pertegás, Antonio; Bolink, Henk J.; Constable, Edwin C.; Neuburger, Markus; Ortí, Enrique; Housecroft, Catherine E.; RSC Adv. 5 (2015) 42815–; doi:10.1039/C5RA07940C

data_7220463
_publ_section_title
;
 Colour tuning by the ring roundabout: [Ir(C^N)2(N^N)]+emitters with
 sulfonyl-substituted cyclometallating ligands
;
_journal_issue                   53
_journal_name_full               'RSC Adv.'
_journal_page_first              42815
_journal_paper_doi               10.1039/C5RA07940C
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C34 H25 Ir N5 O4 S2, F6 P, C2 H3 N'
_chemical_formula_sum            'C36 H28 F6 Ir N6 O4 P S2'
_chemical_formula_weight         1009.97
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.755(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.335(3)
_cell_length_b                   12.8383(13)
_cell_length_c                   24.821(3)
_cell_measurement_reflns_used    9253
_cell_measurement_temperature    123
_cell_measurement_theta_max      69
_cell_measurement_theta_min      4
_cell_volume                     7598.1(15)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50748
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         69.113
_diffrn_reflns_theta_min         3.707
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.920
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3967.986
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.0035958
_refine_ls_shift/su_mean         0.0000854
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.157 0.108 0.539E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0282
_refine_ls_wR_factor_gt          0.0257
_refine_ls_wR_factor_ref         0.0248
_reflns_limit_h_max              28
_reflns_limit_h_min              -30
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                6664
_reflns_number_total             6985
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0226
_oxford_refine_ls_scale          0.02954(2)
_oxford_reflns_number_all        6954
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c5ra07940c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 
;
_cod_original_cell_volume        7598.2(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C36 H28 F6 Ir1 N6 O4 P1 S2'
_cod_database_code               7220463