Tetraaquadithiocyanatonickel(II) tetrakis(2-amino-4,6-dimethylpyrimidine) dihydrate
Madhukar Hemamalini; Packianathan Thomas Muthiah; Ray J. Butcher; Acta Crystallographica Section E 61 (2005) m204–m206; doi:10.1107/S1600536804033884

data_2205063
_publ_section_title
;
 Tetraaquadithiocyanatonickel(II)
 tetrakis(2-amino-4,6-dimethylpyrimidine) dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m204
_journal_page_last               m206
_journal_paper_doi               10.1107/S1600536804033884
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C6 H8 N2 O4 S2)], 4C6 H9 N3, 2H2 O'
_chemical_formula_moiety         'C2 H8 N2 Ni O4 S2, 4C6 H9 N3, 2H2 O'
_chemical_formula_sum            'C26 H48 N14 Ni O6 S2'
_chemical_formula_weight         775.61
_chemical_name_common
(2-amino-4,6-dimethylpyrimidine)(nickel(II)thiocyante)
_chemical_name_systematic
;
Tetraaquadithiocyanatonickel(II) tetrakis(2-amino-4,6-dimethylpyrimidine)
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'difmap (O-H) and geom (others)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                67.7010(10)
_cell_angle_beta                 75.4880(10)
_cell_angle_gamma                78.8960(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8006(5)
_cell_length_b                   11.6289(8)
_cell_length_c                   11.9121(8)
_cell_measurement_reflns_used    7595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.90
_cell_volume                     962.12(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2001)'
_computing_data_reduction        'SHELXTL (Bruker 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART CCD '
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7595
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(SHELXA; Bruker, 2001)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4605
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.1851P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                3465
_reflns_number_total             4605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6132.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2205063
_cod_database_fobs_code          2205063