Metal-Promoted Aromatic Ring Amination and Deamination Reactions at a Diazo Ligand Coordinated to Rhodium and Ruthenium
Chayan Das; Amit K. Ghosh; Chen-Hsiung Hung; Gene-Hsiang Lee; Shie-Ming Peng; Sreebrata Goswami; Inorganic Chemistry 41 (2002) 7125–7135; doi:10.1021/ic020421c

data_4319061
_publ_section_title
;
 Metal-Promoted Aromatic Ring Amination and Deamination Reactions at a
 Diazo Ligand Coordinated to Rhodium and Ruthenium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7125
_journal_page_last               7135
_journal_paper_doi               10.1021/ic020421c
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C28 H22 Cl N7 Ru'
_chemical_formula_weight         593.05
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.83(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.481(7)
_cell_length_b                   14.377(9)
_cell_length_c                   13.543(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2624(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4470
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.730
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.028
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.544
_refine_ls_restrained_S_obs      1.028
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_obs          0.0512
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+12.2275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2000
_refine_ls_wR_factor_obs         0.1151
_reflns_number_observed          3072
_reflns_number_total             4027
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020421c_4.cif
_cod_data_source_block           '[RuCl(pap)(L1a)],(5a)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+12.2275P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+12.2275P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2623.4(25)
_cod_database_code               4319061