Triazido[tris(2-pyridyl-κ<i>N</i>)methylamine]cobalt(III)
Hao, Lujiang; Liu, Xia; Acta Crystallographica Section E 64 (2008) m1499–; doi:10.1107/S1600536808035162

data_2220077
_publ_section_title
;
 Triazido[tris(2-pyridyl-\k<i>N</i>)methylamine]cobalt(III)
;
_journal_coeditor_code           BI2307
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1499
_journal_paper_doi               10.1107/S1600536808035162
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (N3)3 (C16 H14 N4)]'
_chemical_formula_moiety         'C16 H14 Co N13'
_chemical_formula_sum            'C16 H14 Co N13'
_chemical_formula_weight         447.33
_chemical_name_systematic
;
Triazido[tris(2-pyridyl-\kN)methylamine]cobalt(III)
;
_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                68.150(3)
_cell_angle_beta                 77.114(2)
_cell_angle_gamma                80.249(2)
_cell_formula_units_Z            4
_cell_length_a                   10.2063(3)
_cell_length_b                   13.6760(6)
_cell_length_c                   14.4735(2)
_cell_measurement_reflns_used    6655
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.54
_cell_volume                     1819.53(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18878
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
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_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6655
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_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.056P)^2^+0.548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0865
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2307.cif
_cod_data_source_block           I
_cod_original_cell_volume        1819.53(10)
_cod_database_code               2220077
_cod_database_fobs_code          2220077