Coordinating Tectons: Bipyridyl-Terminated Group 8 Alkynyl Complexes
Koutsantonis, George A.; Jenkins, Gareth I.; Schauer, Phil A.; Szczepaniak, Barbara; Skelton, Brian W.; Tan, Colin; White, Allan H.; Organometallics 28 (2009) 2195–; doi:10.1021/om800992p

data_4068634
_publ_section_title
;
 Coordinating Tectons: Bipyridyl-Terminated Group 8 Alkynyl Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2195
_journal_paper_doi               10.1021/om800992p
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety
'C32 H24 N6  Ru,2(F6 P),0.9(C3 H6 O), 0.5(H2 O)'
_chemical_formula_sum            'C34.7 H30.4 F12 N6 O1.4 P2 Ru'
_chemical_formula_weight         944.86
_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             2008-09-11T14:28:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                69.8600(10)
_cell_angle_beta                 88.5000(10)
_cell_angle_gamma                84.1600(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2780(8)
_cell_length_b                   13.1460(10)
_cell_length_c                   13.8790(12)
_cell_measurement_reflns_used    6542
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.36
_cell_volume                     1921.8(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    xtal
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .059
_diffrn_reflns_av_unetI/netI     0.098
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18511
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .118
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+3.5116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2404
_reflns_number_gt                6244
_reflns_number_total             8956
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om800992p_si_002.cif
_cod_data_source_block           gk174
_cod_original_cell_volume        1921.8(2)
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C34.70 H30.40 F12 N6 O1.40 P2 Ru'
_cod_database_code               4068634