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_7027706
_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         'C44 H40 N2 O3 P2 Ru '
_chemical_formula_sum            'C44 H40 N2 O3 P2 Ru'
_chemical_formula_weight         807.82
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.206(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.3426(14)
_cell_length_b                   31.489(5)
_cell_length_c                   11.0026(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11.16
_cell_measurement_theta_min      7.44
_cell_volume                     3809.6(10)
_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  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4954
_diffrn_reflns_theta_max         22.43
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.53
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.9456
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1659.56
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.34
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     469
_refine_ls_number_reflns         2517
_refine_ls_R_factor_all          0.120
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.007
_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         0.050
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2517
_reflns_number_total             4954
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            905788isup1.cif
_cod_data_source_block           IC5011
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H40 N2 O3 P2 Ru '
_cod_database_code               7027706