Chemistry of Metal-Bound Anion Radicals. A Family of Mono- and Bis(azopyridine) Chelates of Bivalent Ruthenium
Maya Shivakumar; Kausikisankar Pramanik; Indranil Bhattacharyya; Animesh Chakravorty; Inorganic Chemistry 39 (2000) 4332–4338; doi:10.1021/ic000356b

data_4321358
_publ_section_title
;
 Chemistry of Metal-Bound Anion Radicals. A Family of Mono- and
 Bis(azopyridine) Chelates of Bivalent Ruthenium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4332
_journal_page_last               4338
_journal_paper_doi               10.1021/ic000356b
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C47 H41 F6 N4 O2 P3 Ru'
_chemical_formula_weight         1001.82
_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     'Patterson heavy-atom method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.47(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.433(2)
_cell_length_b                   38.914(17)
_cell_length_c                   13.084(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     4671(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w-scan
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6625
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.68
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.163
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         5840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.785
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_obs          0.0828
_refine_ls_shift/esd_max         -0.847
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+75.5336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3961
_refine_ls_wR_factor_obs         0.2049
_reflns_number_observed          4249
_reflns_number_total             6084
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000356b_2.cif
_cod_data_source_block           674ru
_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^)+(0.0760P)^2^+75.5336P] 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^)+(0.0760P)^2^+75.5336P] 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        4670(2)
_cod_database_code               4321358