Iridium Corroles
Joshua H. Palmer; Michael W. Day; Aaron D. Wilson; Lawrence M. Henling; Zeev Gross; Harry B. Gray; Journal of the American Chemical Society 130 (2008) 7786–7787; doi:10.1021/ja801049t

data_4107919
_publ_contact_author
;       Michael W. Day
        Beckman Institute
        California Institute of Technology
        Pasadena, CA  91125
        USA
;
_publ_contact_author_email       mikeday@caltech.edu
_publ_contact_author_fax         '(626) 449 4159'
_publ_contact_author_phone       '(626) 395 2734'
_publ_section_title
;
 Iridium Corroles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7786
_journal_page_last               7787
_journal_paper_doi               10.1021/ja801049t
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C43 H18 N6 Br8 F15 Ir, 3(C H2 Cl2)'
_chemical_formula_sum            'C46 H24 Br8 Cl6 F15 Ir N6'
_chemical_formula_weight         1989.89
_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                81.591(3)
_cell_angle_beta                 76.344(3)
_cell_angle_gamma                86.714(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5456(5)
_cell_length_b                   12.9293(6)
_cell_length_c                   21.2776(9)
_cell_measurement_reflns_used    9503
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.28
_cell_measurement_theta_min      2.58
_cell_volume                     2788.0(2)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 24 settings'
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            177276
_diffrn_reflns_theta_full        43.48
_diffrn_reflns_theta_max         43.48
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    8.508
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.4771
_exptl_absorpt_correction_type   mult-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         4.350
_refine_diff_density_min         -2.801
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.534
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     764
_refine_ls_number_reflns         40945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.534
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                28576
_reflns_number_total             40945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801049t-file002.cif
_cod_data_source_block           jhp106
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4107919