Light-assisted synthesis of a Ru(vi) nitrido complex by the reaction of azide with a Ru(iii) complex
Pal, Pankaj K.; Drew, Michael G. B.; Truter, Mary R.; Tocher, Derek A.; Datta, Dipankar; New Journal of Chemistry 27 (2003) 786–; doi:10.1039/b301150j

data_7050556
_publ_section_title
;
 Light-assisted synthesis of a Ru(vi) nitrido complex by the reaction
 of azide with a Ru(iii) complex
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              786
_journal_paper_doi               10.1039/b301150j
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety
;
[ Na[Ru(L')(N)(H2O)].1.4H2O ]
;
_chemical_formula_sum            'C10 H20.8 N3 Na O6.4 Ru'
_chemical_formula_weight         409.56
_chemical_name_common            Na(Ru(L')(N)(H2O)).1.4H2O
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   12.078(2)
_cell_length_b                   19.010(4)
_cell_length_c                   18.010(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      8
_cell_volume                     4097.2(15)
_computing_cell_refinement       P3
_computing_data_collection       P3
_computing_data_reduction        XDISK
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0277
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7496
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        <3%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_hydrogen_treatment    'fixed contribution'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+24.6324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1697
_refine_ls_wR_factor_obs         0.1597
_reflns_number_observed          7053
_reflns_number_total             7496
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b301150j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+24.6324P] 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^)+(0.0921P)^2^+24.6324P] 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        4097.2(14)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C10 H20.80 N3 Na O6.40 Ru'
_cod_database_code               7050556