Structure of two encapsulated cobalt(III) complexes containing <i>cyclo</i>-triphosphate
Bacchi, A.; Ferranti, F.; Pelizzi, G.; Acta Crystallographica Section C 49 (1993) 1885–1892; doi:10.1107/S0108270193004263

data_2001197
_publ_section_title
;
 Structure of two encapsulated cobalt(III) complexes containing
 <i>cyclo</i>-triphosphate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1885
_journal_page_last               1892
_journal_paper_doi               10.1107/S0108270193004263
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural
;
[Co 0.72(C9 H27 N7) 0.28(C6 H24 N6)] [Co (C9 H27 N7)] 2(P3 O9) 8(H2 O)
;
_chemical_formula_sum            'C17.16 H65.24 Co2 N13.72 O26 P6'
_chemical_formula_weight         1183.75
_chemical_name_systematic
;
[tris(aminoethylaminomethyl)amine](trisethylendiamine)
dicobalt(III)di(cyclo-triphosphate)octahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.494(7)
_cell_length_b                   11.548(5)
_cell_length_c                   22.210(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      11
_cell_volume                     4476(3)
_computing_molecular_graphics
;
ORTEP (Johnson, 1965) and PLUTO (Motherwell and Clegg, 1976)
;
_computing_publication_material
;
PARST (Nardelli, 1983) and ABRAHAMS (Gilli, 1977)
;
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens AED diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           Mo/K\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8108
_diffrn_reflns_reduction_process
;
Correction for Lorentz and polarization effects
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.7570
_exptl_crystal_description
;
irregular prisms
;
_exptl_crystal_F_000             2465.0
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.992
_refine_ls_goodness_of_fit_obs   1.336
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_obs          0.0654
_refine_ls_shift/esd_max         -3.907
_refine_ls_shift/esd_mean        0.198
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.1180P)^2^] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2034
_reflns_number_observed          3324
_reflns_number_total             7904
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            al1051.cif
_cod_data_source_block           CompoundII
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(F~o~^2^)+(0.1180P)^2^] where P=(F~o~^2^+2F~c~^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F~o~^2^)+(0.1180P)^2^] where P=(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P21/a    '
_cod_database_code               2001197