Formation of Coordinated Nitrosamines by Reaction of K[IrCl5NO] with Primary Amines
Doctorovich, Fabio; Di Salvo, Florencia; Escola, Natalia; Trápani, Cecilia; Shimon, Linda; Organometallics 24 (2005) 4707–; doi:10.1021/om050457n

data_4083957
_publ_section_title
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 Formation of Coordinated Nitrosamines by Reaction of K[IrCl5NO] with
 Primary Amines
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_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4707
_journal_paper_doi               10.1021/om050457n
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C55 H48 Cl5 Ir N2 O P2'
_chemical_formula_weight         1184.34
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.706(2)
_cell_length_b                   21.686(4)
_cell_length_c                   21.954(4)
_cell_measurement_reflns_used    58024
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     5017.1(17)
_computing_cell_refinement       HKL'
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5458
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    3.033
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_correction_T_min  0.1952
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         5458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+2.9020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                3973
_reflns_number_total             5458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050457nsi20050606_044647.cif
_cod_data_source_block           m503
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4083957