Synthesis and Properties of [Ru2(acac)4(bptz)]n+ (n = 0, 1) and Crystal Structure of [Ru2(acac)4(bptz)]
Sudha Chellamma; Marya Lieberman; Inorganic Chemistry 40 (2001) 3177–3180; doi:10.1021/ic001374w

data_4319859
_publ_section_title
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 Synthesis and Properties of [Ru2(acac)4(bptz)]n+ (n = 0, 1) and Crystal
 Structure of [Ru2(acac)4(bptz)]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3177
_journal_page_last               3180
_journal_paper_doi               10.1021/ic001374w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '[(acac)4Ru2bptz].2CH2Cl2'
_chemical_formula_sum            'C34 H40 Cl4.07 N6 O8 Ru2'
_chemical_formula_weight         1006.96
_chemical_name_common
;
Tetraacetylacetonate (3,6-bis(2-pyridyl)-1,2,4,5-tetrazine) diruthenium(II)
bis-dichloromethane solvate
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                65.701(14)
_cell_angle_beta                 70.610(14)
_cell_angle_gamma                75.50(2)
_cell_formula_units_Z            2
_cell_length_a                   11.709(2)
_cell_length_b                   13.487(3)
_cell_length_c                   15.151(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2038.9(8)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\t
_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    0.0887
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7158
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 160
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_obs          0.0610
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1633
_refine_ls_wR_factor_obs         0.1334
_reflns_number_observed          4397
_reflns_number_total             7158
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001374w.cif
_cod_data_source_block           acdp4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0811P)^2^+0.0000P] 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^)+(0.0811P)^2^+0.0000P] 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        2038.8(6)
_cod_database_code               4319859