Coordination chemistry of 2,6-dixylyl-4-phenylphosphabarrelene with selected transition metals
Wallis, Christopher; Edwards, Peter G.; Hanton, Martin; Newman, Paul D.; Stasch, Andreas; Jones, Cameron; Tooze, Robert P.; Dalton Transactions  (2009) 2170–2177; doi:10.1039/b816499a

data_7000780
_publ_section_title
;
 Coordination chemistry of 2,6-dixylyl-4-phenylphosphabarrelene with
 selected transition metals
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2170
_journal_page_last               2177
_journal_paper_doi               10.1039/b816499a
_journal_year                    2009
_chemical_formula_moiety         'C43 H43 Cl2 P Ru, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C43.5 H44 Cl3 P Ru'
_chemical_formula_weight         805.18
_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_method           SHELXL-97
_cell_angle_alpha                107.20(3)
_cell_angle_beta                 103.59(3)
_cell_angle_gamma                106.38(3)
_cell_formula_units_Z            2
_cell_length_a                   10.238(2)
_cell_length_b                   13.693(3)
_cell_length_c                   16.451(3)
_cell_measurement_reflns_used    6038
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.92
_cell_volume                     1982.1(11)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius kappa CCD'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13631
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.102
_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     458
_refine_ls_number_reflns         7520
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0770P)^2^+2.3610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                6038
_reflns_number_total             7520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816499a.txt
_cod_data_source_block           cj444
_cod_original_cell_volume        1982.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43.50 H44 Cl3 P Ru'
_cod_database_code               7000780