Bis(2,2',2''-nitrilotriethanol)cobalt(II) bis(acetate)
Ward, Antony J.; Burger, Matija; Aquino, Cindy; Clegg, Jack K.; Turner, Peter; Masters, Anthony F.; Maschmeyer, Thomas; Acta Crystallographica Section E 62 (2006) m2429–m2431; doi:10.1107/S160053680603443X

data_2210779
_publ_section_title
;
 Bis(2,2',2''-nitrilotriethanol)cobalt(II) bis(acetate)
;
_journal_coeditor_code           SJ2111
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2429
_journal_page_last               m2431
_journal_paper_doi               10.1107/S160053680603443X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C6 H15 N O3)2] (C2 H3 O2)2'
_chemical_formula_moiety         'C12 H30 Co N2 O6, 2C2 H3 O2'
_chemical_formula_sum            'C16 H36 Co N2 O10'
_chemical_formula_weight         475.4
_chemical_name_systematic
;
Bis(2,2',2''-nitrilotriethanol)cobalt(II) bis(acetate)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.847(2)
_cell_length_b                   9.5480(11)
_cell_length_c                   15.473(2)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.256
_cell_measurement_theta_min      2.6325
_cell_volume                     2193.4(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997),
WinGX-32 (Farrugia, 1999),
POV-Ray 3.5 (Cason, 2002) and
WebLab ViewerPro 3.7 (Molecular Simulations, 2000)
;
_computing_publication_material  'enCIFer 1.0 (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20387
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0.31
_diffrn_standards_number         226
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0425P)^2^+1.1747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                2314
_reflns_number_total             2710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2111.cif
_cod_data_source_block           I
_cod_original_cell_volume        2193.4(4)
_cod_original_formula_sum        'C16 H36 Co1 N2 O10'
_cod_database_code               2210779
_cod_database_fobs_code          2210779