Reactions of Ru(CCPh)(PPh3)2Cp* with tetracyanoethene: cycloaddition, formation of unusual η2-CNR complexes and oligomerisation via bridging cyanocarbon ligands
Bruce, Michael I.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.; Journal of the Chemical Society, Dalton Transactions  (2001) 3627–; doi:10.1039/b105131h

data_7010903
_publ_section_title
;
 Reactions of Ru(C&#xE002;CPh)(PPh3)2Cp* with tetracyanoethene:
 cycloaddition, formation of unusual \h2-CNR complexes and
 oligomerisation via bridging cyanocarbon ligands
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3627
_journal_paper_doi               10.1039/b105131h
_journal_year                    2001
_chemical_formula_sum            'C42 H35 N4 P Ru'
_chemical_formula_weight         727.81
_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                90.00000
_cell_angle_beta                 92.790(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
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_cell_length_b                   20.850(2)
_cell_length_c                   17.600(2)
_cell_measurement_reflns_used    5784
_cell_measurement_temperature    153
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      2.6
_cell_volume                     3603.3(6)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .058
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .514
_exptl_absorpt_correction_T_max  .831
_exptl_absorpt_correction_T_min  .684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            red
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_exptl_crystal_description       cuboid
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_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .22
_refine_diff_density_max         1.168
_refine_diff_density_min         -.748
_refine_ls_goodness_of_fit_all   1.335
_refine_ls_goodness_of_fit_ref   1.442
_refine_ls_hydrogen_treatment    noref
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .055
_refine_ls_wR_factor_ref         .052
_reflns_d_resolution_high        .729
_reflns_d_resolution_low         10.403
_reflns_Friedel_coverage         0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -24
_reflns_number_gt                7132
_reflns_number_total             9120
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b105131h.txt
_cod_data_source_block           br723
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C42 H35 N4 P1 Ru1'
_cod_database_code               7010903