Tricyanovinylalkynyl‒metal complexes: synthesis and some reactions
Bruce, Michael I.; Burgun, Aléxandre; Kramarczuk, Kathy A.; Nicholson, Brian K.; Parker, Christian R.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.; Dalton Transactions  (2009) 33–36; doi:10.1039/b810720c

data_7000202
_publ_section_title
;
 Tricyanovinylalkynyl--metal complexes: synthesis and some reactions
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              33
_journal_page_last               36
_journal_paper_doi               10.1039/b810720c
_journal_year                    2009
_chemical_formula_moiety         'C82 H78 N2 P4 Ru2'
_chemical_formula_sum            'C82 H78 N2 P4 Ru2'
_chemical_formula_weight         1417.48
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-01-21T19:28:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.810(10)
_cell_angle_beta                 91.45(2)
_cell_angle_gamma                106.450(10)
_cell_formula_units_Z            2
_cell_length_a                   11.076(2)
_cell_length_b                   17.427(2)
_cell_length_c                   19.294(4)
_cell_measurement_reflns_used    7916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6602
_cell_measurement_theta_min      2.3726
_cell_volume                     3560.0(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_orient_matrix_UB_11      -0.0363714661
_diffrn_orient_matrix_UB_12      -0.0048223138
_diffrn_orient_matrix_UB_13      -0.0319584852
_diffrn_orient_matrix_UB_21      -0.0567942739
_diffrn_orient_matrix_UB_22      -0.0119433948
_diffrn_orient_matrix_UB_23      0.0181693762
_diffrn_orient_matrix_UB_31      -0.0009724483
_diffrn_orient_matrix_UB_32      0.0408969355
_diffrn_orient_matrix_UB_33      0.0046962792
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38834
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.74263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.042
_refine_diff_density_max         2.205
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         15516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                8084
_reflns_number_total             15516
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b810720c.txt
_cod_data_source_block           br1308
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000202