Coordination Cages of Rhodium and Iridium as Exoreceptors for Alkali Metal Ions
Sebastian Mirtschin; Elvira Krasniqi; Rosario Scopelliti; Kay Severin; Inorganic Chemistry 47 (2008) 6375–6381; doi:10.1021/ic800410x

data_4305410
_publ_contact_author_address
;
Institut des Sciences et Ingenierie Chimiques 
Ecole Polytechnique Federale de Lausanne
1015 Lausanne
Switzerland
;
_publ_contact_author_email       kay.severin@epfl.ch
_publ_contact_author_fax         '+41 21 693 9305'
_publ_contact_author_name        'Kay Severin'
_publ_contact_author_phone       '+41 21 693 9302'
_publ_section_title
;
Coordination Cages of Rhodium and Iridium as Exoreceptors for Alkali Metal
Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6375
_journal_page_last               6381
_journal_paper_doi               10.1021/ic800410x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C126 H156 Ir6 K2 N6 O30, 2(C24 H20 B), 3(C4 H8 O), 4(C H4 O)'
_chemical_formula_sum            'C190 H236 B2 Ir6 K2 N6 O37'
_chemical_formula_weight         4448.87
_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                107.249(11)
_cell_angle_beta                 99.406(14)
_cell_angle_gamma                105.235(10)
_cell_formula_units_Z            1
_cell_length_a                   15.287(2)
_cell_length_b                   15.890(2)
_cell_length_c                   20.760(3)
_cell_measurement_reflns_used    133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.214
_cell_measurement_theta_min      3.160
_cell_volume                     4484.5(12)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76372
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    4.557
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick G.M., 2003'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.41
_refine_diff_density_max         4.928
_refine_diff_density_min         -3.251
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         15606
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+88.4464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                12744
_reflns_number_total             15606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800410x-file001_1.cif
_cod_data_source_block           complex_3_KBPh4
_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 
;
_cod_original_cell_volume        4484.4(12)
_cod_database_code               4305410