Rational Design of Half-Sandwich Iridium Metallamacrocycles Assembled by C‒H Activation
Yu, Wei-Bin; Han, Ying-Feng; Lin, Yue-Jian; Jin, Guo-Xin; Organometallics 30 (2011) 3090–; doi:10.1021/om200189j

data_4064589
_publ_section_title
;
 Rational Design of Half-Sandwich Iridium Metallamacrocycles Assembled by
 C--H Activation
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3090
_journal_paper_doi               10.1021/om200189j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C85 H121 F3 Ir4 N8 O21 S'
_chemical_formula_weight         2448.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.407(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.670(3)
_cell_length_b                   17.8123(19)
_cell_length_c                   24.342(3)
_cell_measurement_reflns_used    8791
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.29
_cell_volume                     9680(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56977
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        5.88
_exptl_absorpt_coefficient_mu    5.578
_exptl_absorpt_correction_T_max  0.6639
_exptl_absorpt_correction_T_min  0.4507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' '
_refine_diff_density_max         1.789
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         16977
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0939P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                10316
_reflns_number_total             16977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200189j_si_001.cif
_cod_data_source_block           complex_3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9680.1(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4064589