Extending the Coordination Chemistry of 1,3,5-Triaza-7-phosphaadamantane (PTA) to Cobalt Centers: First Examples of Co-PTA Complexes and of a Metal Complex with the PTA Oxide Ligand
Łukasz Jaremko; Alexander M. Kirillov; Piotr Smoleński; Tadeusz Lis; Armando J. L. Pombeiro; Inorganic Chemistry 47 (2008) 2922–2924; doi:10.1021/ic702373b

data_4304788
_publ_section_title
;
Extending the Coordination Chemistry of 1,3,5-Triaza-7-phosphaadamantane
(PTA) to Cobalt Centers: First Examples of Co-PTA Complexes and of a Metal
Complex with the PTA Oxide Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2922
_journal_page_last               2924
_journal_paper_doi               10.1021/ic702373b
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C21 H36 Co1 N12 P3 S3, C2 H6 O'
_chemical_formula_sum            'C23 H42 Co N12 O P3 S3'
_chemical_formula_weight         750.74
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.80(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.703(7)
_cell_length_b                   15.243(12)
_cell_length_c                   10.459(8)
_cell_measurement_reflns_used    5805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.77
_cell_measurement_theta_min      4.23
_cell_volume                     1545(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003) and XP (Bruker, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Oxford Xcalibur PX \k geometry'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.1898
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11947
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         79.77
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.081
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5434
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0085P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                3016
_reflns_number_total             5434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702373b-file001.cif
_cod_data_source_block           port2abs
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C23 H42 Co1 N12 O P3 S3'
_cod_database_code               4304788