[<i>N</i>,<i>N</i>-Bis(carboxymethyl)-<small>L</small>-leucinato](1,2-ethanediamine)cobalt(III) monohydrate
Kato, Takashi; Fujii, Tatsuya; Ozawa, Tomohiro; Funahashi, Yasuhiro; Masuda, Hideki; Acta Crystallographica Section E 62 (2006) m92–m94; doi:10.1107/S1600536805040407

data_2207846
_publ_section_title
;[<i>N</i>,<i>N</i>-Bis(carboxymethyl)-<small>L</small>-leucinato](1,2-ethanediamine)cobalt(III)
 monohydrate
;
_journal_coeditor_code           OB6598
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m92
_journal_page_last               m94
_journal_paper_doi               10.1107/S1600536805040407
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C10 H14 N O6) (C2 H8 N2)] , H2 O'
_chemical_formula_moiety         'C12 H22 Co N3 O6, H2 O'
_chemical_formula_structural     '[Co (C10 H14 N1 O6)(C2 H8 N2)] , H2 O'
_chemical_formula_sum            'C12 H24 Co N3 O7'
_chemical_formula_weight         381.27
_chemical_name_common            '[Co(Sbcmle)(en)]H2O'
_chemical_name_systematic
;[N,N-Bis(carboxymethyl)-L-leucinato](1,2-ethanediamine)cobalt(III)
 monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.4740(4)
_cell_length_b                   7.3532(4)
_cell_length_c                   28.8604(16)
_cell_measurement_reflns_used    5217
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1586.10(15)
_computing_cell_refinement       'Crystal Clear'
_computing_data_collection       'Crystal Clear (Rigaku, 1999)'
_computing_data_reduction        'Crystal Structure (Rigaku/MSC, 2005)'
_computing_molecular_graphics
'Raster3D (Merritt & Bacon, 1997) and MERCURY (Bruno <i>et al.</i>,  2002)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12559
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800.00
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'Flack (1983), with 1510 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3626
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0037P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                3261
_reflns_number_total             3626
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6598.cif
_cod_data_source_block           I
_cod_database_code               2207846
_cod_database_fobs_code          2207846