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_7024783
_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         'C41 H35 N7 Na O P Ru'
_chemical_formula_sum            'C41 H35 N7 Na O P Ru'
_chemical_formula_weight         796.79
_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             2007-12-04T11:09:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.464(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5078(8)
_cell_length_b                   9.6382(2)
_cell_length_c                   22.4454(9)
_cell_measurement_reflns_used    13941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8758
_cell_measurement_theta_min      2.7881
_cell_volume                     3810.2(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      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_orient_matrix_UB_11      0.0116822916
_diffrn_orient_matrix_UB_12      -0.0575268672
_diffrn_orient_matrix_UB_13      0.0250138198
_diffrn_orient_matrix_UB_21      0.0084798982
_diffrn_orient_matrix_UB_22      0.04520452
_diffrn_orient_matrix_UB_23      0.031555256
_diffrn_orient_matrix_UB_31      -0.0319293596
_diffrn_orient_matrix_UB_32      -0.0090690112
_diffrn_orient_matrix_UB_33      -0.0013983625
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47404
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         2.8
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.72183
_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             1632
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.6
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         10103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0598P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                6251
_reflns_number_total             10103
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b921324d.txt
_cod_data_source_block           br1386
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               7024783