Synthesis, Structure, and Stereochemistry of Trinuclear Metal Complexes Formed from the Phosphorus-Based Achiral Tripodal Ligand {P(S)[N(Me)NCHC6H4-o-OH]3} (LH3): Luminescent Properties of L2Cd3.2H2O
Vadapalli Chandrasekhar; Ramachandran Azhakar; Stefano Zacchini; Jamie F. Bickley; Alexander Steiner; Inorganic Chemistry 44 (2005) 4608–4615; doi:10.1021/ic050395t

data_4309124
_publ_section_title
;
Synthesis, Structure, and Stereochemistry of Trinuclear Metal Complexes
Formed from the Phosphorus-Based Achiral Tripodal Ligand
{P(S)[N(Me)NCHC6H4-o-OH]3} (LH3): Luminescent Properties of L2Cd3.2H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4608
_journal_page_last               4615
_journal_paper_doi               10.1021/ic050395t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H52 Cd3 Cl6 N12 O8 P2 S2'
_chemical_formula_weight         1625.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.163(4)
_cell_length_b                   14.845(3)
_cell_length_c                   21.462(4)
_cell_measurement_temperature    200(2)
_cell_volume                     6321(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.1029
_diffrn_reflns_av_sigmaI/netI    0.1072
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20352
_diffrn_reflns_theta_full        24.43
_diffrn_reflns_theta_max         24.43
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0400P)^2^+52.0189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                4306
_reflns_number_total             4768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050395tsi20050317_021311_1.cif
_cod_data_source_block           Compound2
_cod_database_code               4309124