Iridium(I) Complexes of π-Acidic Carboxamides
Bohle, D. Scott; Chua, Zhijie; Organometallics 34 (2015) 1074–; doi:10.1021/om5012787

data_4085598
_publ_section_title
;
 Iridium(I) Complexes of \p-Acidic Carboxamides
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1074
_journal_paper_doi               10.1021/om5012787
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C39 H33 Ir N2 O4 P2, C H2 Cl2'
_chemical_formula_sum            'C40 H35 Cl2 Ir N2 O4 P2'
_chemical_formula_weight         932.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2011-07-03 # Formatted by publCIF 
;
_cell_angle_alpha                79.814(9)
_cell_angle_beta                 87.192(9)
_cell_angle_gamma                66.851(9)
_cell_formula_units_Z            2
_cell_length_a                   9.892(7)
_cell_length_b                   11.307(8)
_cell_length_c                   18.922(14)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.43
_cell_volume                     1915(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16440
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  0.105
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             924
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0361P)^2^+0.0958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                7535
_reflns_number_total             8366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5012787_si_001.cif
_cod_data_source_block           zj10m
_cod_depositor_comments
'Adding full bibliography for 4085598--4085604.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085598