(Butane-1,4-diyl)(trimethylphosphane-κ<i>P</i>)[tris(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)hydroborato]iridium(III)
Gómez, Margarita; Santos, Laura L.; Paneque, Margarita; Mereiter, Kurt; Acta Crystallographica Section E 69 (2013) m234–m235; doi:10.1107/S1600536813008040

data_2237837
_publ_section_title
;
 (Butane-1,4-diyl)(trimethylphosphane-\k<i>P</i>)[tris(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)hydroborato]iridium(III)
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_journal_coeditor_code           GK2565
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m234
_journal_page_last               m235
_journal_paper_doi               10.1107/S1600536813008040
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ir (C4 H8) (C15 H22 B N6) (C3 H9 P)]'
_chemical_formula_moiety         'C22 H39 B Ir N6 P'
_chemical_formula_sum            'C22 H39 B Ir N6 P'
_chemical_formula_weight         621.57
_chemical_name_common            'Ir(TpMe2)(C4H8)(PMe3)  M-37'
_chemical_name_systematic
(Butane-1,4-diyl)(trimethylphosphane-\k<i>P</i>)[tris(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)hydroborato]iridium(III)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.8830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1865(5)
_cell_length_b                   18.1771(8)
_cell_length_c                   13.4748(6)
_cell_measurement_reflns_used    8250
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.3
_cell_volume                     2524.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.11
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f 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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37102
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    5.374
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       oval
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+1.5354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0404
_reflns_number_gt                6892
_reflns_number_total             7359
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2565.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237837
_cod_database_fobs_code          2237837