<i>trans</i>-Tetraaquabis(<i>N</i>,<i>N</i>',<i>N</i>''-tricyanomelamine)cobalt(II) Hexahydrate
Abrahams, B. F.; Egan, S. J.; Hoskins, B. F.; Robson, R.; Acta Crystallographica Section C 52 (1996) 2427–2429; doi:10.1107/S0108270196006488

data_2005530
_publ_section_title
;<i>trans</i>-Tetraaquabis(<i>N</i>,<i>N</i>',<i>N</i>''-tricyanomelamine)cobalt(II)
 Hexahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2427
_journal_page_last               2429
_journal_paper_doi               10.1107/S0108270196006488
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co (C6 H2 N9)2 (H2 O)4], 6H2 O1'
_chemical_formula_sum            'C12 H24 Co N18 O10'
_chemical_formula_weight         639.37
_chemical_name_systematic
;
trans-tetraaquobis(tricyanomelamine)cobalt(II) hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                93.16(3)
_cell_angle_beta                 94.31(2)
_cell_angle_gamma                111.13(3)
_cell_formula_units_Z            1
_cell_length_a                   6.663(2)
_cell_length_b                   6.861(3)
_cell_length_c                   15.721(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      10.5
_cell_volume                     665.9(4)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3474
_diffrn_reflns_theta_max         74.90
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.805
_exptl_absorpt_correction_T_max  0.3927
_exptl_absorpt_correction_T_min  0.1312
_exptl_absorpt_correction_type   'analytical, indexed crystal faces'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             329
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.414
_refine_ls_extinction_coef       0.0136(14)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_obs          0.0355
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0714P)^2^ + 0.1047P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1006
_refine_ls_wR_factor_obs         0.1004
_reflns_number_observed          2728
_reflns_number_total             2743
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1099.cif
_cod_data_source_block           cotcm2abs93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (25 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        665.8(4)
_cod_database_code               2005530