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_7013275
_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            'C45 H36 Cl3 F6 N2 P3 Ru'
_chemical_formula_weight         1019.09
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.213(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0332(4)
_cell_length_b                   20.3162(9)
_cell_length_c                   20.6003(9)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.25
_cell_volume                     4118.9(3)
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART-6K CCD Difractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35233
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.8634
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP in SHELXTL-NT (Bruker, 1998c)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.091
_refine_diff_density_min         -2.334
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         10935
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2430
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                6886
_reflns_number_total             10935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306089f.txt
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7013275