Bis(acetylacetonato)bis(cyclooctene)ruthenium(II), cis-[Ru(acac)2(η2-C8H14)2]: a synthetic precursor to trans- and cis-bis(acetylacetonato)ruthenium(II) complexes †
Bennett, Martin A.; Chung, Guandolina; Hockless, David C. R.; Neumann, Horst; Willis, Anthony C.; Journal of the Chemical Society, Dalton Transactions  (1999) 3451–; doi:10.1039/a905492h

data_7027682
_publ_section_title
;
 Bis(acetylacetonato)bis(cyclooctene)ruthenium(II),
 cis-[Ru(acac)2(\h2-C8H14)2]: a synthetic precursor to trans- and
 cis-bis(acetylacetonato)ruthenium(II) complexes&#x200A;&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3451
_journal_paper_doi               10.1039/a905492h
_journal_year                    1999
_chemical_formula_moiety         'C60 H58 O4 P4 Ru , (C H2 Cl2) '
_chemical_formula_sum            'C61 H60 Cl2 O4 P4 Ru'
_chemical_formula_weight         1153.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1999-07-16
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                66.78(2)
_cell_angle_beta                 74.20(1)
_cell_angle_gamma                86.95(2)
_cell_formula_units_Z            1
_cell_length_a                   10.774(2)
_cell_length_b                   11.362(3)
_cell_length_c                   13.463(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      15.8
_cell_volume                     1454.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00365
_diffrn_orient_matrix_UB_12      0.03715
_diffrn_orient_matrix_UB_13      -0.07989
_diffrn_orient_matrix_UB_21      -0.00984
_diffrn_orient_matrix_UB_22      0.08696
_diffrn_orient_matrix_UB_23      0.00233
_diffrn_orient_matrix_UB_31      0.09606
_diffrn_orient_matrix_UB_32      0.01623
_diffrn_orient_matrix_UB_33      -0.02594
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01849
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7063
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        -1.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.459
_refine_ls_goodness_of_fit_ref   1.620
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0411
_refine_ls_wR_factor_ref         0.0371
_reflns_number_gt                4527
_reflns_number_total             6707
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            905492hsup1.cif
_cod_data_source_block           hxn19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' 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) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1454.8(6)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C61 H60 Cl2 O4 P4 Ru '
_cod_database_code               7027682