(<i>tert</i>-Butyl isocyanide)tetracarbonyl[<i>N</i>-(1,2,3,4-tetraphenylbutadienyl)benzophenone imine]diruthenium(I)
García-Granda, Santiago; Pérez-Priede, Mónica; Vandermaelen, Juan Francisco; Cabeza, Javier A.; Acta Crystallographica Section E 57 (2001) m174–m175; doi:10.1107/S1600536801005207

data_2200288
_publ_section_title
;(<i>tert</i>-Butyl
 isocyanide)tetracarbonyl[<i>N</i>-(1,2,3,4-tetraphenylbutadienyl)benzophenone
 imine]diruthenium(I)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m174
_journal_page_last               m175
_journal_paper_doi               10.1107/S1600536801005207
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ru2 (C5 H9 N1) (C41 H29 N1) (C O)4]'
_chemical_formula_moiety         'C50 H38 N2 O4 Ru2'
_chemical_formula_sum            'C50 H38 N2 O4 Ru2'
_chemical_formula_weight         932.96
_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                90.00
_cell_angle_beta                 96.53(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.212(10)
_cell_length_b                   11.111(8)
_cell_length_c                   19.362(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     4320(5)
_computing_cell_refinement       'CRYSDA (Beurskens et al., 1992)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'REFLEX (Garc\'ia-Granda et al., 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1982)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .941
_diffrn_measured_fraction_theta_max .941
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .072
_diffrn_reflns_av_sigmaI/netI    .133
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        7.30
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .745
_exptl_absorpt_correction_T_max  .880
_exptl_absorpt_correction_T_min  .840
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SHELXA; Sheldrick, 1997a)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .16
_refine_diff_density_max         .71
_refine_diff_density_min         -.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          .159
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0676P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .142
_reflns_number_gt                3795
_reflns_number_total             7562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6017.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200288
_cod_database_fobs_code          2200288