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_7000200
_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         'C43 H42 N2 O P2 Ru'
_chemical_formula_sum            'C43 H42 N2 O P2 Ru'
_chemical_formula_weight         765.8
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-12-16T20:33:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.464(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.8872(8)
_cell_length_b                   15.8051(4)
_cell_length_c                   21.3047(6)
_cell_measurement_reflns_used    24060
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.5692
_cell_measurement_theta_min      2.4397
_cell_volume                     7378.3(4)
_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      150(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0336158053
_diffrn_orient_matrix_UB_12      0.0150918605
_diffrn_orient_matrix_UB_13      -0.0166143858
_diffrn_orient_matrix_UB_21      0.0098519568
_diffrn_orient_matrix_UB_22      0.0146707119
_diffrn_orient_matrix_UB_23      -0.0232980073
_diffrn_orient_matrix_UB_31      -0.0091905919
_diffrn_orient_matrix_UB_32      -0.0394929552
_diffrn_orient_matrix_UB_33      -0.0150136844
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.1938
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            110711
_diffrn_reflns_theta_full        34.1
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9438
_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            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.537
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         29943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                13457
_reflns_number_total             29943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810720c.txt
_cod_data_source_block           br1306
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_database_code               7000200