Some reactions of an eta3-tetracyanobutadienyl-ruthenium complex.
Bruce, Michael I.; Fox, Mark A.; Low, Paul J.; Skelton, Brian W.; Zaitseva, Natasha N.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3759–3770; doi:10.1039/b921324d

data_7024787
_publ_section_title
;
 Some reactions of an eta3-tetracyanobutadienyl-ruthenium complex.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3759
_journal_page_last               3770
_journal_paper_doi               10.1039/b921324d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C79 H67 Cl1 N7 P3 Pt Ru, 0.16(C H2 Cl2)'
_chemical_formula_sum            'C79.16 H67.32 Cl1.32 N7 P3 Pt Ru'
_chemical_formula_weight         1552.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-03-06T09:30:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.141(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9190(3)
_cell_length_b                   18.4210(3)
_cell_length_c                   22.6747(4)
_cell_measurement_reflns_used    16182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9842
_cell_measurement_theta_min      2.55
_cell_volume                     7224.8(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_orient_matrix_UB_11      0.0556049384
_diffrn_orient_matrix_UB_12      0.0011170136
_diffrn_orient_matrix_UB_13      0.0645513862
_diffrn_orient_matrix_UB_21      0.0427839033
_diffrn_orient_matrix_UB_22      -0.0665527777
_diffrn_orient_matrix_UB_23      -0.0163434781
_diffrn_orient_matrix_UB_31      0.0547179474
_diffrn_orient_matrix_UB_32      0.0507749154
_diffrn_orient_matrix_UB_33      -0.0229257095
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81172
_diffrn_reflns_theta_full        67.19
_diffrn_reflns_theta_max         67.19
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    6.707
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3122.9
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.662
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         12778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+16.9244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                7969
_reflns_number_total             12778
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b921324d.txt
_cod_data_source_block           br1404a
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               7024787