Manganese Complexes of 1,3,5-Triaza-7-phosphaadamantane (PTA): The First Nitrogen-Bound Transition-Metal Complex of PTA
Frost, Brian J.; Bautista, Carolyn M.; Huang, Rongcai; Shearer, Jason; Inorganic Chemistry 45 (2006) 3481–3483; doi:10.1021/ic060322p

data_4332397
_publ_section_title
;
 Manganese Complexes of 1,3,5-Triaza-7-phosphaadamantane (PTA):&#x00A0;
 The First Nitrogen-Bound Transition-Metal Complex of PTA
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3481
_journal_page_last               3483
_journal_paper_doi               10.1021/ic060322p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C12 H28 Cl2 Mn N6 O2 P2'
_chemical_formula_weight         476.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.703(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3338(9)
_cell_length_b                   6.3291(8)
_cell_length_c                   20.950(3)
_cell_measurement_temperature    100(2)
_cell_volume                     965.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4226
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.8308
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                3672
_reflns_number_total             4347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060322psup1.cif
_cod_data_source_block           bjf130
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4332397