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_2001196
_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 (C12 H30 N8) (P3 O9) 3.5(H2 O)'
_chemical_formula_sum            'C12 H37 Co N8 O12.5 P3'
_chemical_formula_weight         645.32
_chemical_name_common
;
Cobalt(III)sepulchrate cyclo-triphosphate-water(2/7)
;
_chemical_name_systematic
;(1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]eicosane)cobalt(III)cyclo-triphosphate
-water
 (2/7)
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.887(3)
_cell_length_b                   9.858(2)
_cell_length_c                   17.568(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      9
_cell_volume                     2537.3(9)
_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
;
SHELX76 (Sheldrick, 1976) and ABSORB (Ugozzoli, 1987,
according to Walker and Stuart, 1983)
;
_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           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3930
_diffrn_reflns_reduction_process
;
correction for Lorentz and polarization effects
;
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.9313
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.6893
_exptl_crystal_description
;
irregular prisms
;
_exptl_crystal_F_000             1348.0
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.208
_refine_ls_hydrogen_treatment    'refall except for H1N, H6N and H2O1'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     458
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0581
_refine_ls_shift/esd_max         0.053
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0644
_reflns_number_observed          1847
_reflns_number_total             3561
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            al1051.cif
_cod_data_source_block           CompoundI
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value ' monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_structure_factor_coef' value ' F ' changed to 'F'
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 ' monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_structure_factor_coef' value ' F ' changed
to 'F' 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_original_sg_symbol_H-M      ' P21/c    '
_cod_database_code               2001196