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_4309125
_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            'C51 H54 Cl6 Mn3 N12 O7 P2 S2'
_chemical_formula_weight         1450.64
_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                 113.1320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0597(10)
_cell_length_b                   14.8212(7)
_cell_length_c                   21.1365(10)
_cell_measurement_temperature    150(2)
_cell_volume                     6066.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS Smart Apex'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15664
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS,Sheldrick 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5368
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0891P)^2^+44.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                4894
_reflns_number_total             5368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050395tsi20050317_021311_2.cif
_cod_data_source_block           compound3
_cod_database_code               4309125