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_7024786
_publ_section_title
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 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         'C41 H34 N7 O2 P Ru, 0.3(C H4 O)'
_chemical_formula_sum            'C41.3 H35.2 N7 O2.3 P Ru'
_chemical_formula_weight         798.4
_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             2008-02-07T10:25:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                64.569(4)
_cell_angle_beta                 69.109(3)
_cell_angle_gamma                66.706(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5756(4)
_cell_length_b                   13.0641(6)
_cell_length_c                   13.7818(5)
_cell_measurement_reflns_used    14176
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.129
_cell_measurement_theta_min      2.8383
_cell_volume                     1829.90(14)
_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 16.0009
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_orient_matrix_UB_11      0.0145926118
_diffrn_orient_matrix_UB_12      -0.0492216047
_diffrn_orient_matrix_UB_13      -0.0165954707
_diffrn_orient_matrix_UB_21      0.0432697025
_diffrn_orient_matrix_UB_22      0.0223520654
_diffrn_orient_matrix_UB_23      -0.0458861319
_diffrn_orient_matrix_UB_31      0.043443689
_diffrn_orient_matrix_UB_32      -0.031875102
_diffrn_orient_matrix_UB_33      0.0321718211
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40379
_diffrn_reflns_theta_full        35
_diffrn_reflns_theta_max         36.23
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             819
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         16687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                10462
_reflns_number_total             16687
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b921324d.txt
_cod_data_source_block           br1399
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_original_sg_symbol_Hall     -P_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C41.30 H35.20 N7 O2.30 P Ru'
_cod_database_code               7024786