Patterned metal polyhedra using calixarenes as organizational scaffolds: Ir4-based cluster assemblies.
de Silva, Namal; Solovyov, Andrew; Katz, Alexander; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2194–2197; doi:10.1039/b922300b

data_7024883
_publ_section_title
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 Patterned metal polyhedra using calixarenes as organizational scaffolds:
 Ir4-based cluster assemblies.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2194
_journal_page_last               2197
_journal_paper_doi               10.1039/b922300b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
C77 H85 Ir4 O15 P
;
_chemical_formula_sum            'C77 H85 Ir4 O15 P'
_chemical_formula_weight         2050.22
_chemical_name_common
tert-butyl-calix(4)arene(OPr)3(OCH2PPh2)-Ir4(CO)11
_chemical_name_systematic
;
tert-butyl-calix[4]arene(OPr)3(OCH2PPh2)-Ir4(CO)11
;
_space_group.centring_type       P
_space_group_IT_number           2
_space_group.IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.0170(10)
_cell_angle_beta                 69.9510(10)
_cell_angle_gamma                80.2370(10)
_cell_formula_units_Z            2
_cell_length_a                   14.9086(9)
_cell_length_b                   15.6994(9)
_cell_length_c                   17.5646(10)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.49
_cell_volume                     3715.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    DIRDIF-99
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_refln_scan_rate          20
_diffrn_refln_scan_width         0.5
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.225
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_recrystallization_method 'slow evaporation of CHCl3'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         13541
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                9112
_reflns_number_total             13541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922300b.txt
_cod_data_source_block           katz02
_cod_depositor_comments
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The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
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_cod_database_code               7024883