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_4332398
_publ_section_title
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 Manganese Complexes of 1,3,5-Triaza-7-phosphaadamantane (PTA):&#x00A0;
 The First Nitrogen-Bound Transition-Metal Complex of PTA
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_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 Br2 Mn N6 O2 P2'
_chemical_formula_weight         565.10
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 96.8170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3749(4)
_cell_length_b                   6.5706(3)
_cell_length_c                   20.7553(11)
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.26
_cell_measurement_theta_min      2.78
_cell_volume                     998.64(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10062
_diffrn_reflns_theta_full        32.27
_diffrn_reflns_theta_max         32.27
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    4.842
_exptl_absorpt_correction_T_max  0.8565
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.16
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_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.828
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     199
_refine_ls_number_reflns         3521
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_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                2632
_reflns_number_total             3521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060322psup2.cif
_cod_data_source_block           bjf136
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332398