Cyanoacetylenes and cyanoacetylides: versatile ligands in organometallic chemistry
Richard L. Cordiner; Deborah Corcoran; Dmitri S. Yufit; Andrés E. Goeta; Judith A. K. Howard; Paul J. Low; Dalton Trans.  (2003) 3541–3549; doi:10.1039/b306089f

data_7013270
_publ_section_title
;
 Cyanoacetylenes and cyanoacetylides: versatile ligands in
 organometallic chemistry
;
_journal_issue                   18
_journal_name_full               'Dalton Trans.'
_journal_page_first              3541
_journal_page_last               3549
_journal_paper_doi               10.1039/b306089f
_journal_year                    2003
_chemical_formula_sum            'C50.7 H41.4 Cl1.4 F6 N P3 Ru'
_chemical_formula_weight         1022.26
_chemical_name_systematic
;
?
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.145(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3647(5)
_cell_length_b                   35.1128(16)
_cell_length_c                   12.9836(6)
_cell_measurement_reflns_used    4956
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.26
_cell_volume                     4581.9(4)
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker SMART-1K CCD Diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24223
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP in SHELXTL-NT (Bruker, 1998c)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2078
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0028P)^2^+27.0403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                7254
_reflns_number_total             9181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306089f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C50.70 H41.40 Cl1.40 F6 N P3 Ru'
_cod_database_code               7013270