Trimethylphosphonium <i>trans</i>-tetrachloridobis(trimethylphosphane-κ<i>P</i>)iridate(III)
Berg, Michael A.; Davidson, Jesse; Merola, Joseph S.; Acta Crystallographica Section E 70 (2014) m103–; doi:10.1107/S160053681400350X

data_2239409
_publ_section_title
;
 Trimethylphosphonium
 <i>trans</i>-tetrachloridobis(trimethylphosphane-\k<i>P</i>)iridate(III)
;
_journal_coeditor_code           ZL2577
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m103
_journal_paper_doi               10.1107/S160053681400350X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C3 H10 P) [Ir Cl4 (C3 H9 P)2]'
_chemical_formula_moiety         'C3 H10 P +, C6 H18 Cl4 Ir P2 -'
_chemical_formula_sum            'C9 H28 Cl4 Ir P3'
_chemical_formula_weight         563.22
_chemical_name_systematic
;
Trimethylphosphonium
<i>trans</i>-tetrachloridobis(trimethylphosphane-\k<i>P</i>)iridate(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_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                 91.843(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1814(5)
_cell_length_b                   9.8502(3)
_cell_length_c                   13.0943(3)
_cell_measurement_reflns_used    4635
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.6890
_cell_measurement_theta_min      4.5170
_cell_volume                     1957.11(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_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      100
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10332
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    7.596
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2013)'
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2008
_exptl_crystal_size_mid          0.1325
_exptl_crystal_size_min          0.0939
_refine_diff_density_max         1.966
_refine_diff_density_min         -0.933
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0438P)^2^+4.5906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                2511
_reflns_number_total             3121
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2577sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1957.09(9)
_cod_database_code               2239409
_cod_database_fobs_code          2239409