Chains of Face-Sharing {ZPr6} Octahedra with Alternating Endohedral Iridium Atoms and Chloride Ions in {(Ir,Cl)Pr6}Cl10
Nina Herzmann; Matthias Brühmann; Anja-Verena Mudring; Gerd Meyer; Inorganic Chemistry 49 (2010) 5347–5349; doi:10.1021/ic100487k

data_4315779
_publ_section_title
;
 Chains of Face-Sharing {ZPr6} Octahedra with Alternating Endohedral
 Iridium Atoms and Chloride Ions in {(Ir,Cl)Pr6}Cl10
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5347
_journal_page_last               5349
_journal_paper_doi               10.1021/ic100487k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Cl5.5 Ir0.5 Pr3 '
_chemical_formula_sum            'Cl5.5 Ir0.5 Pr3'
_chemical_formula_weight         713.81
_chemical_name_common            IrPr6Cl11
_chemical_name_systematic
;
 IrPr6Cl11
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.705(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.326(2)
_cell_length_b                   12.735(3)
_cell_length_c                   7.3185(16)
_cell_measurement_temperature    293(2)
_cell_volume                     959.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Stoe-IPDS
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3716
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    23.345
_exptl_absorpt_correction_T_max  0.12
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape, Stoe'
_exptl_crystal_density_diffrn    4.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.853
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       0.00108(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                930
_reflns_number_total             1188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100487k_si_001.cif
_cod_data_source_block           IrPr6Cl11
_cod_database_code               4315779