Emissive Ir(iii) complexes bearing thienylamido groups on a 1,10-phenanthroline scaffold.
Howarth, Ashlee J.; Majewski, Marek B.; Brown, Christopher M.; Lelj, Francesco; Wolf, Michael O.; Patrick, Brian O.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16272–16279; doi:10.1039/c5dt02691a

data_7036175
_publ_section_title
;
 Emissive Ir(iii) complexes bearing thienylamido groups on a
 1,10-phenanthroline scaffold.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16272
_journal_page_last               16279
_journal_paper_doi               10.1039/c5dt02691a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '2(C30 H22 Ir N6), 2(F6 P)'
_chemical_formula_sum            'C63 H50 Cl6 F12 Ir2 N12 P2'
_chemical_formula_weight         1862.19
_chemical_name_systematic
; 
 ? 
;
_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_date             2014-06-18
_audit_creation_method
; 
Olex2 1.2 
(compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846) 
;
_audit_update_record
;
2014-11-24 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.823(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.953(5)
_cell_length_b                   22.622(7)
_cell_length_c                   18.916(6)
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.60
_cell_volume                     6366(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            107775
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         1.638
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.568
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.1122 before and 0.0578 after correction. 
The Ratio of minimum to maximum transmission is 0.6258. 
The \l/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       prism
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.250
_refine_diff_density_min         -6.050
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         15560
_refine_ls_number_restraints     930
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0604
_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^)+126.6334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10246
_reflns_number_total             15560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02691a2.cif
_cod_data_source_block           mw243_sq_s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 7036173--7036175.cif.
;
_cod_database_code               7036175
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.462
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
2. Rigid body (RIGU) restrains 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 
3. Others 
 Fixed Sof: F9(0.66666) F10(0.6666) F11(0.6666) F12(0.6666) F13(0.33333) 
 F14(0.33333) F15(0.33333) F16(0.33333) 
4.a Aromatic/amide H refined with riding coordinates: 
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), 
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), 
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), 
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), 
  C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), 
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60) 
;
_shelx_res_checksum              2845
_shelx_fab_checksum              70835
_olex2_submission_special_instructions 'No special instructions were received'