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_7024785
_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         'C68 H54 Fe N7 P3 Ru'
_chemical_formula_sum            'C68 H54 Fe N7 P3 Ru'
_chemical_formula_weight         1219.01
_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             2008-01-15T14:57:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.774(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8912(3)
_cell_length_b                   32.4015(10)
_cell_length_c                   15.3484(4)
_cell_measurement_reflns_used    6582
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      67.1747
_cell_measurement_theta_min      2.7205
_cell_volume                     5827.8(3)
_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      200(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_orient_matrix_UB_11      -0.0069105767
_diffrn_orient_matrix_UB_12      -0.0033589842
_diffrn_orient_matrix_UB_13      -0.1012154837
_diffrn_orient_matrix_UB_21      0.1314317496
_diffrn_orient_matrix_UB_22      -0.0025317794
_diffrn_orient_matrix_UB_23      0.0125294585
_diffrn_orient_matrix_UB_31      -0.0063776288
_diffrn_orient_matrix_UB_32      -0.0475385443
_diffrn_orient_matrix_UB_33      0.0064995508
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            73154
_diffrn_reflns_theta_full        67.6
_diffrn_reflns_theta_max         67.6
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    5.251
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.35373
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.09
_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     721
_refine_ls_number_reflns         10360
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2329
_refine_ls_wR_factor_ref         0.2783
_reflns_number_gt                5010
_reflns_number_total             10360
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b921324d.txt
_cod_data_source_block           br1396
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_database_code               7024785