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_4083956
_publ_section_title
;
 Formation of Coordinated Nitrosamines by Reaction of K[IrCl5NO] with
 Primary Amines
;
_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            'C50 H46 Cl5 F3 Ir N2 O2.5 P2'
_chemical_formula_weight         1203.28
_chemical_name_systematic        ?
_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                99.66(3)
_cell_angle_beta                 91.70(3)
_cell_angle_gamma                101.24(3)
_cell_formula_units_Z            2
_cell_length_a                   10.410(2)
_cell_length_b                   10.731(2)
_cell_length_c                   23.503(5)
_cell_measurement_reflns_used    11667
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.55
_cell_volume                     2533.4(9)
_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 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  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    0.0725
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2377
_diffrn_reflns_theta_full        16.52
_diffrn_reflns_theta_max         16.52
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.8639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          3.450
_refine_ls_shift/su_mean         0.059
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+91.7346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                1909
_reflns_number_total             2377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050457nsi20050606_044734.cif
_cod_data_source_block           m424a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50 H46 Cl5 F3 Ir N2 O2.50 P2'
_cod_database_code               4083956