Pentaaquatri-μ~3~-hydroxido-tris(iminodiacetato)-μ~3~-oxido-<i>tetrahedro</i>-calcium(II)tricobalt(III) 2.54-hydrate
Ama, Tomoharu; Yonemura, Toshiaki; Morita, Shogo; Yamaguchi, Masanori; Acta Crystallographica Section E 66 (2010) m483–m484; doi:10.1107/S1600536810010998

data_2225724
_publ_section_title
;
 Pentaaquatri-\m~3~-hydroxido-tris(iminodiacetato)-\m~3~-oxido-<i>tetrahedro</i>-calcium(II)tricobalt(III)
 2.54-hydrate
;
_journal_coeditor_code           SJ2753
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m483
_journal_page_last               m484
_journal_paper_doi               10.1107/S1600536810010998
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ca Co3 (C4 H5 N O4)3 (O H)3 O (H2 O)5], 2.54H2 O'
_chemical_formula_moiety         'Ca1 (C12 H33 Co3 N3 O21) 2.54(H2 O)'
_chemical_formula_sum            'C12 H33.08 Ca Co3 N3 O23.54'
_chemical_formula_weight         812.924
_chemical_name_systematic
;
Pentaaquatri-\m~3~-hydroxido-tris(iminodiacetato)-\m~3~-oxido-
<i>tetrahedro</i>-calcium(II)tricobalt(III) 2.54-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.88(4)
_cell_angle_beta                 100.92(3)
_cell_angle_gamma                104.58(3)
_cell_formula_units_Z            2
_cell_length_a                   10.474(3)
_cell_length_b                   11.303(7)
_cell_length_c                   12.588(5)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      15.1
_cell_volume                     1385.6(11)
_computing_cell_refinement       'WinAFC (Rigaku/MSC, 2000)'
_computing_data_collection       'WinAFC (Rigaku/MSC, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6713
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        4.83
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             830.80
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6360
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max_lt       0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1052P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                3290
_reflns_number_total             6360
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sj2753.cif
_cod_data_source_block           I
_cod_original_cell_volume        1385.6(10)
_cod_original_formula_sum        'C12 H33.08 Ca Co3 N3 O23.54 '
_cod_database_code               2225724
_cod_database_fobs_code          2225724