({-})~545~-<i>fac</i>-Δ-Tris(<small>L</small>-prolinato)cobalt(III) trihydrate
Kato, Masaru; Hayashi, Miho; Fujihara, Takashi; Nagasawa, Akira; Acta Crystallographica Section E 64 (2008) m684–; doi:10.1107/S1600536808010246

data_2218260
_publ_section_title
;
 ({-})~545~-<i>fac</i>-\D-Tris(<small>L</small>-prolinato)cobalt(III)
 trihydrate
;
_journal_coeditor_code           TK2254
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m684
_journal_paper_doi               10.1107/S1600536808010246
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C5 H8 N O2)3], 3H2 O'
_chemical_formula_moiety         'C15 H24 Co N3 O6, 3(H2 O)'
_chemical_formula_sum            'C15 H30 Co N3 O9'
_chemical_formula_weight         455.35
_chemical_name_systematic
;
(-)~545~-<i>fac</i>-\D-Tris(L-prolinato)cobalt(III) trihydrate
;
_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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1673(9)
_cell_length_b                   10.8433(10)
_cell_length_c                   17.2157(14)
_cell_measurement_reflns_used    705
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      2.2
_cell_volume                     1898.0(3)
_computing_cell_refinement       'SAINT-W2K/NT (Bruker, 2003)'
_computing_data_collection       'SMART-W2K/NT (Bruker, 2003)'
_computing_data_reduction        'SAINT-W2K/NT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL-NT (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL-NT (Bruker, 2003)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.122
_diffrn_reflns_av_sigmaI/netI    0.153
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13762
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  300
_diffrn_standards_number         22
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.51
_refine_ls_abs_structure_details 'Flack (1983), 2596 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.92
_refine_ls_R_factor_all          0.107
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max_lt       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^)+(0.0283P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                2969
_reflns_number_total             4522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2254.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2218260
_cod_database_fobs_code          2218260