Alkyne-coordinating tridentate ligands: structural properties and reactivity of their rhodium complexes.
Okamoto, Kazuhiro; Omoto, Yusuke; Sano, Hayato; Ohe, Kouichi; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10926–10929; doi:10.1039/c2dt31322g

data_7020089
_publ_section_title
;
 Alkyne-coordinating tridentate ligands: structural properties and
 reactivity of their rhodium complexes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10926
_journal_page_last               10929
_journal_paper_doi               10.1039/c2dt31322g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C88 H68 Cl2 P4 Rh2'
_chemical_formula_sum            'C88 H68 Cl2 P4 Rh2'
_chemical_formula_weight         1526.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                66.667(9)
_cell_angle_beta                 72.108(11)
_cell_angle_gamma                86.210(14)
_cell_formula_units_Z            1
_cell_length_a                   11.810(4)
_cell_length_b                   12.102(4)
_cell_length_c                   13.653(4)
_cell_measurement_reflns_used    4631
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.12
_cell_volume                     1701.7(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13769
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             780.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7462
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0002P)^2^+34.0459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2355
_reflns_number_gt                6031
_reflns_number_total             7462
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt31322g.txt
_cod_data_source_block           okamoto008
_cod_original_cell_volume        1701.6(8)
_cod_database_code               7020089