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_7036173
_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_sum            'C41.13 H31.25 B Cl3.63 F4 Ir N7 O S2'
_chemical_formula_weight         1111.12
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-23 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.572(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.990(8)
_cell_length_b                   16.515(4)
_cell_length_c                   15.788(4)
_cell_measurement_reflns_used    5969
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.25
_cell_volume                     8482(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32336
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.537
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4373
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     922
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0559P)^2^+41.9243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4047
_reflns_number_total             6102
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt02691a2.cif
_cod_data_source_block           mw173
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' 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 7036173--7036175.cif.
;
_cod_original_cell_volume        8482(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7036173