Hexaaquacobalt(II) Bis[(2-Hydroxy-1,3-propanediamine-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraacetato)cobalt(III)]
Chen, X.-M.; Chen, H.-A.; Wu, B.-M.; Mak, T. C. W.; Acta Crystallographica Section C 52 (1996) 2693–2695; doi:10.1107/S0108270196007937

data_2005648
_publ_section_title
;Hexaaquacobalt(II)
 Bis[(2-Hydroxy-1,3-propanediamine-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraacetato)cobalt(III)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2693
_journal_page_last               2695
_journal_paper_doi               10.1107/S0108270196007937
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co (H2 O)6] [Co (C11 H14 N2 O9)]2'
_chemical_formula_sum            'C22 H40 Co3 N4 O24'
_chemical_formula_weight         921.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.83(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.434(2)
_cell_length_b                   6.990(3)
_cell_length_c                   16.204(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     1646.1(8)
_computing_cell_refinement       SHELXTL/PC
_computing_data_collection       'SHELXTL/PC (Sheldrick, 1990)'
_computing_data_reduction        SHELXTL/PC
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3880
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0.017
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   '\y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_hydrogen_treatment
'H(C) atoms riding, H(O) atoms located and fixed'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_obs          0.0452
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0820P)^2^+1.2870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1309
_refine_ls_wR_factor_obs         0.1225
_reflns_number_observed          3165
_reflns_number_total             3744
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1107.cif
_cod_data_source_block           COL1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0820P)^2^+1.2870P] where P=(Fo^2^+2Fc^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^(Fo^2^)+(0.0820P)^2^+1.2870P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005648