Hydrido(prolinato-κ^2^<i>N</i>,<i>O</i>)tris(trimethylphosphane-κ<i>P</i>)iridium(III) hexafluoridophosphate
Merola, Joseph S.; Roy, Christopher P.; Acta Crystallographica Section E 70 (2014) m73–m74; doi:10.1107/S1600536814001834

data_2239017
_publ_section_title
;
 Hydrido(prolinato-\k^2^<i>N</i>,<i>O</i>)tris(trimethylphosphane-\k<i>P</i>)iridium(III)
 hexafluoridophosphate
;
_journal_coeditor_code           PK2511
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m73
_journal_page_last               m74
_journal_paper_doi               10.1107/S1600536814001834
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ir (C5 H8 N O2) H (C3 H9 P)3] P F6'
_chemical_formula_moiety         'C14 H36 Ir N O2 P3 +, F6 P -'
_chemical_formula_sum            'C14 H36 F6 Ir N O2 P4'
_chemical_formula_weight         680.52
_chemical_name_systematic
'Hydrido(prolinato-\k^2^<i>N</i>,<i>O</i>)tris(trimethylphosphane-\k<i>P</i>)iridium hexafluoridophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2853 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.824(2)
_cell_length_b                   20.021(4)
_cell_length_c                   11.826(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     2562.3(8)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6363
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        .0(10)
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.933
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   0.001(8)
_refine_ls_extinction_coef       0.00105(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0445P)^2^+1.0877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                5587
_reflns_number_total             6055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2511sup1.cif
_cod_data_source_block           I
_cod_database_code               2239017
_cod_database_fobs_code          2239017