Reactions of ruthenium acetylide complexes with benzylidenemalonitrile †
Chang, Chao-Wan; Lin, Ying-Chih; Lee, Gene-Hsiang; Wang, Yu; Journal of the Chemical Society, Dalton Transactions  (1999) 4223–; doi:10.1039/a905788i

data_7027707
_publ_section_title
;
 Reactions of ruthenium acetylide complexes with
 benzylidenemalonitrile&#x200A;&#x2020;
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4223
_journal_paper_doi               10.1039/a905788i
_journal_year                    1999
_chemical_formula_moiety         'C53 H42 N4 O4 P2 Ru '
_chemical_formula_sum            'C53 H42 N4 O4 P2 Ru'
_chemical_formula_weight         961.95
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.468(22)
_cell_angle_beta                 91.791(20)
_cell_angle_gamma                108.375(15)
_cell_formula_units_Z            2
_cell_length_a                   10.4298(14)
_cell_length_b                   13.883(3)
_cell_length_c                   18.082(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.30
_cell_measurement_theta_min      8.32
_cell_volume                     2347.1(9)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8273
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.44
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9674
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             985.85
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.37
_refine_ls_goodness_of_fit_obs   1.24
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     581
_refine_ls_number_reflns         4526
_refine_ls_R_factor_all          0.110
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.041
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          4526
_reflns_number_total             8254
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            905788isup1.cif
_cod_data_source_block           IC5031
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0001F^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^(F)+0.0001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2347.2(8)
_cod_original_formula_sum        'C53 H42 N4 O4 P2 Ru '
_cod_database_code               7027707