Conformation and Packing of Cobalt(III) Sepulchrate Dihydrogentriphosphate Hexahydrate
Bacchi, A.; Ferranti, F.; Pelizzi, G.; Acta Crystallographica Section C 52 (1996) 1624–1627; doi:10.1107/S0108270196001412

data_2005175
_publ_section_title
;
 Conformation and Packing of Cobalt(III) Sepulchrate
 Dihydrogentriphosphate Hexahydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1624
_journal_page_last               1627
_journal_paper_doi               10.1107/S0108270196001412
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical
;
Cobalt(III)sepulchrate dihydrotriphosphate hexahydrate
;
_chemical_formula_iupac          '[Co (C12 H30 N8)](H2 P3 O10) , 6H2 O'
_chemical_formula_structural     'Co (C12 N8 H30),H2 P3 O10,6(H2 O)'
_chemical_formula_sum            'C12 H44 Co N8 O16 P3'
_chemical_formula_weight         708.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                103.91(4)
_cell_angle_beta                 111.14(3)
_cell_angle_gamma                103.85(5)
_cell_formula_units_Z            1
_cell_length_a                   10.788(6)
_cell_length_b                   8.748(4)
_cell_length_c                   8.966(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.17
_cell_measurement_theta_min      7
_cell_volume                     714.7(7)
_computing_molecular_graphics
'ORTEP (Johnson, 1965), PLUTO (Motherwell & Clegg, 1976)'
_computing_publication_material
'PARST (Nardelli, 1983), ABRAHAMS (Gilli, 1977)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens AED diffractometer'
_diffrn_measurement_method       ' \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  .03
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2808
_diffrn_reflns_reduction_process
;
Lorentz and polarization
;
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.8511
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.6460
_exptl_crystal_density_meas      1.63
_exptl_crystal_density_method    xxxx
_exptl_crystal_description       'Irregular prism'
_exptl_crystal_F_000             372.0
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.13
_refine_ls_abs_structure_details
;
Hamilton (1965) test applied to determine the absolute configuration
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   'not calculated'
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         2808
_refine_ls_R_factor_obs          0.0278
_refine_ls_shift/esd_max         0.20
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0380
_reflns_number_observed          3620
_reflns_number_total             3808
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pt1022.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.005F^2^]' 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)+0.005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C12 H44 Co N8 O16 P3 '
_cod_database_code               2005175