Crystal structure of bis[<i>N</i>,<i>N</i>-bis(2-hydroxyethyl)glycinato-κ^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^]cobalt(II) monohydrate
Liu, Yang; Zhou, Dan; Liu, Hai-Hui; He, Chen-Cong; Acta Crystallographica Section E 71 (2015) m199–m200; doi:10.1107/S205698901501943X

data_2241248
_publ_section_title
;
 Crystal structure of
 bis[<i>N</i>,<i>N</i>-bis(2-hydroxyethyl)glycinato-\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^]cobalt(II)
 monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m199
_journal_page_last               m200
_journal_paper_doi               10.1107/S205698901501943X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co (C6 H12 N1 O4)2], H2 O'
_chemical_formula_moiety         'C12 H24 Co N2 O8, H2 O'
_chemical_formula_sum            'C12 H26 Co N2 O9'
_chemical_formula_weight         401.28
_chemical_name_systematic
'Bis[<i>N</i>,<i>N</i>-bis(2-hydroxyethyl)glycinato-\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^]cobalt(II) monohydrate'
_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                 100.081(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.274(3)
_cell_length_b                   12.0033(17)
_cell_length_c                   7.1960(10)
_cell_measurement_reflns_used    4351
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.74
_cell_volume                     1639.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9415
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.8104
_exptl_absorpt_correction_T_min  0.8104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0683P)^2^+0.2267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2982
_reflns_number_total             3685
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2401sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2241248
_cod_database_fobs_code          2241248