Triazidotris[μ-2-(2-pyridyl)ethanolato]dicobalt(II) acetonitrile monosolvate
Yang, Jie; Liu, Shizheng; Lv, Lei; Li, Dacheng; Acta Crystallographica Section E 66 (2010) m1597–; doi:10.1107/S1600536810046891

data_2228271
_publ_section_title
;
 Triazidotris[\m-2-(2-pyridyl)ethanolato]dicobalt(II) acetonitrile
 monosolvate
;
_journal_coeditor_code           CV2795
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1597
_journal_paper_doi               10.1107/S1600536810046891
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co2 (C7 H8 N O)3 (N3)3],  C2 H3 N'
_chemical_formula_moiety         'C21 H24 Co2 N12 O3,  C2 H3 N'
_chemical_formula_sum            'C23 H27 Co2 N13 O3'
_chemical_formula_weight         651.44
_chemical_name_systematic
;
Triazidotris[\m-2-(2-pyridyl)ethanolato]dicobalt(II) acetonitrile monosolvate
;
_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                90.2990(10)
_cell_angle_beta                 112.659(2)
_cell_angle_gamma                97.3110(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8612(11)
_cell_length_b                   10.9177(12)
_cell_length_c                   13.3809(14)
_cell_measurement_reflns_used    2225
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.238
_cell_measurement_theta_min      2.5785
_cell_volume                     1449.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0664
_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       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7657
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_correction_T_min  0.7310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                3337
_reflns_number_total             5044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2795.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2228271
_cod_database_fobs_code          2228271