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_7000199
_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         'C79 H78 N3 P4 Ru2, F6 P'
_chemical_formula_sum            'C79 H78 F6 N3 P5 Ru2'
_chemical_formula_weight         1540.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-05-13T12:05:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.380(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0362(10)
_cell_length_b                   14.8998(7)
_cell_length_c                   23.7530(10)
_cell_measurement_reflns_used    26562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4778
_cell_measurement_theta_min      2.5442
_cell_volume                     7323.2(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0174889055
_diffrn_orient_matrix_UB_12      -0.0146103058
_diffrn_orient_matrix_UB_13      0.0211514305
_diffrn_orient_matrix_UB_21      -0.0079314452
_diffrn_orient_matrix_UB_22      -0.0405852994
_diffrn_orient_matrix_UB_23      -0.0154052678
_diffrn_orient_matrix_UB_31      0.0284261942
_diffrn_orient_matrix_UB_32      -0.0203374029
_diffrn_orient_matrix_UB_33      0.0154683815
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53039
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  1.05787
_exptl_absorpt_correction_T_min  0.93684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         11139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+4.0645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                8177
_reflns_number_total             11139
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b810720c.txt
_cod_data_source_block           br1253
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_database_code               7000199