Water Attack Umpolung Aromatic Systems To Release Hydrogen
Tsun-Ren Chen; Hsiu-Pen Lee; Jhy-Der Chen; Inorganic Chemistry 50 (2011) 3645–3650; doi:10.1021/ic1025944

data_4324894
_publ_section_title
;
 Water Attack Umpolung Aromatic Systems To Release Hydrogen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3645
_journal_page_last               3650
_journal_paper_doi               10.1021/ic1025944
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'2(C52 H35 Cl Ir N2 O2 P), 0.8(C H2 Cl2), C H2 Cl2'
_chemical_formula_sum            'C105.8 H73.6 Cl5.6 Ir2 N4 O4 P2'
_chemical_formula_weight         2109.75
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.1710(10)
_cell_angle_beta                 97.0840(10)
_cell_angle_gamma                107.6110(10)
_cell_formula_units_Z            2
_cell_length_a                   16.7294(10)
_cell_length_b                   16.9491(9)
_cell_length_c                   18.1593(10)
_cell_measurement_reflns_used    7494
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.991
_cell_measurement_theta_min      2.492
_cell_volume                     4417.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      297(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24923
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2095
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         17092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                14142
_reflns_number_total             17092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1025944_si_002_3.cif
_cod_data_source_block           2c
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constro' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_formula_sum        'C105.80 H73.60 Cl5.60 Ir2 N4 O4 P2'
_cod_database_code               4324894