Redetermination of bis(2-amino-3-hydroxy-1-phenylpropanolato-κ^2^<i>N</i>,<i>O</i>^1^)(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')cobalt(III) iodide monohydrate
Benson, Ronald E.; Clearfield, Abraham; Daniels, Lee M.; Wardeska, Jeff G.; Acta Crystallographica Section E 62 (2006) m696–m698; doi:10.1107/S1600536806007197

data_2208734
_publ_section_title
;Redetermination of
 bis(2-amino-3-hydroxy-1-phenylpropanolato-\k^2^<i>N</i>,<i>O</i>^1^)(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
 iodide monohydrate
;
_journal_coeditor_code           TK2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m696
_journal_page_last               m698
_journal_paper_doi               10.1107/S1600536806007197
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C9 H12 N O2)2 (C2 H8 N2)] I , H2 O'
_chemical_formula_moiety         'C20 H32 Co N4 O4 + , I - , H2 O'
_chemical_formula_sum            'C20 H34 Co I N4 O5'
_chemical_formula_weight         596.34
_chemical_name_systematic
;
bis(2-amino-3-hydroxy-1-phenylpropanolato-\k^2^N,O^1^)(ethylenediamine-
\k^2^N,N')cobalt(III) iodide 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7895(2)
_cell_length_b                   14.5013(4)
_cell_length_c                   24.8565(8)
_cell_measurement_reflns_used    19448
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2447.29(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'SCXmini (Rigaku, 2006)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long-fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19627
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        <0.2
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'translucent pale-brown'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.69
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     215
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.022P)^2^+P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                5172
_reflns_number_total             5482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 21 21 21'
_cod_database_code               2208734
_cod_database_fobs_code          2208734