Syntheses, structures and properties of cyclometalated iridium(III) complexes based on 2-phenyl-5-nitropyridyl and different strong-field ancillary ligands
Rui Zhao; Feng-Ling Wang; Gao Liu; Xuan Shen; Xin Wang; Ting Yang; Zhao Qiu; Ying-Jie Zhang; Su Jing; Yan Xu; Dun-Ru Zhu; Inorganica Chimica Acta  (2014) 372–378; doi:10.1016/j.ica.2013.09.027

data_1543951
_publ_section_title
;
 Syntheses, structures and properties of cyclometalated iridium(III)
 complexes based on 2-phenyl-5-nitropyridyl and different strong-field
 ancillary ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              372
_journal_page_last               378
_journal_paper_doi               10.1016/j.ica.2013.09.027
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C40 H29 Ir N7 O4 P, 0.17(C6H24O6)'
_chemical_formula_sum            'C41 H33 Ir N7 O5 P'
_chemical_formula_weight         926.91
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.815(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1230(14)
_cell_length_b                   12.2162(14)
_cell_length_c                   38.296(4)
_cell_measurement_reflns_used    4008
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      1.29
_cell_volume                     7811.1(14)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            28131
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    3.513
_exptl_absorpt_correction_T_max  0.7202
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3646.6
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                5440
_reflns_number_total             7242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-372-378-1.cif
_cod_data_source_block           WFL_NNN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.027' was changed to
'10.1016/j.ica.2013.09.027'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        7811.2(14)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               1543951