A Luminescent Linear Trinuclear Magnesium Complex Assembled from a Phosphorous-based tris Hydrazone Ligand
Vadapalli Chandrasekhar; Ramachandran Azhakar; Jamie F. Bickley; Alexander Steiner; Chemical Communications  (2005) –; doi:10.1039/b414353a

data_7101155
_publ_section_title
;
A Luminescent Linear Trinuclear Magnesium Complex
Assembled from a Phosphorous-based tris Hydrazone Ligand
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414353a
_journal_year                    2005
_chemical_formula_sum            'C51 H51 Cl9 Mg3 N12 O6 P2 S2'
_chemical_formula_weight         1446.08
_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                72.67(3)
_cell_angle_beta                 83.03(3)
_cell_angle_gamma                61.40(2)
_cell_formula_units_Z            1
_cell_length_a                   11.065(3)
_cell_length_b                   11.168(3)
_cell_length_c                   15.436(3)
_cell_measurement_temperature    213(2)
_cell_volume                     1598.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10130
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0831P)^2^+1.9620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                3910
_reflns_number_total             4733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414353a.txt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101155