Bis(η^2^-ethylene)[azanidediylbis(diisopropylphosphine selenide)-κ^2^<i>Se</i>,<i>Se</i>']iridium(III)
Wu, Fang-Hui; Lu, Lude; Duan, Taike; Zhang, Qian-Feng; Acta Crystallographica Section E 65 (2009) m1696–; doi:10.1107/S1600536809050156

data_2224373
_publ_section_title
;
 Bis(\h^2^-ethylene)[azanidediylbis(diisopropylphosphine
 selenide)-\k^2^<i>Se</i>,<i>Se</i>']iridium(III)
;
_journal_coeditor_code           NG2681
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1696
_journal_paper_doi               10.1107/S1600536809050156
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ir (C2 H4)2 (C12 H28 N P2 Se2)]'
_chemical_formula_moiety         'C16 H36 Ir N P2 Se2'
_chemical_formula_sum            'C16 H36 Ir N P2 Se2'
_chemical_formula_weight         654.52
_chemical_name_systematic
;
Bis(\h^2^-ethylene)[azanidediylbis(diisopropylphosphine selenide)-
\k^2^<i>Se</i>,<i>Se</i>']iridium(III)
;
_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
_cell_angle_alpha                98.5110(10)
_cell_angle_beta                 96.0550(10)
_cell_angle_gamma                107.2730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.69650(10)
_cell_length_b                   10.39620(10)
_cell_length_c                   12.06200(10)
_cell_measurement_reflns_used    6523
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.45
_cell_volume                     1133.84(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15331
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    9.237
_exptl_absorpt_correction_T_max  0.3196
_exptl_absorpt_correction_T_min  0.1681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.9430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                4505
_reflns_number_total             5170
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2681.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224373
_cod_database_fobs_code          2224373