Di-μ-sulfato-<i>O</i>:<i>O</i>'-bis[(2-aminopyrimidine-<i>N</i>^1^)triaquacobalt(II)] Dihydrate (1), <i>catena</i>-Poly[bis(2-aminopyrimidine-<i>N</i>^1^)diaquanickel(II)-μ-sulfato-<i>O</i>:<i>O</i>' 2-Aminopyrimidine] (2), (2-Aminopyrimidine-<i>N</i>^1^)pentaaquanickel(II) Sulfate 2-Aminopyrimidine (3) and <i>catena</i>-Poly[bis(2-aminopyrimidine-<i>N</i>^1^)aquacopper(ii)-μ-sulfato-<i>O</i>:<i>O</i>' Dihydrate] (4)
Lumme, P. O.; Knuuttila, H.; Lindell, E.; Acta Crystallographica Section C 52 (1996) 51–56; doi:10.1107/S0108270195001338

data_2004388
_publ_section_title
;Di-\m-sulfato-<i>O</i>:<i>O</i>'-bis[(2-aminopyrimidine-<i>N</i>^1^)triaquacobalt(II)]
 Dihydrate (1),
 <i>catena</i>-Poly[bis(2-aminopyrimidine-<i>N</i>^1^)diaquanickel(II)-\m-sulfato-<i>O</i>:<i>O</i>'
 2-Aminopyrimidine] (2), (2-Aminopyrimidine-<i>N</i>^1^)pentaaquanickel(II)
 Sulfate 2-Aminopyrimidine (3) and
 <i>catena</i>-Poly[bis(2-aminopyrimidine-<i>N</i>^1^)aquacopper(ii)-\m-sulfato-<i>O</i>:<i>O</i>'
 Dihydrate] (4)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              51
_journal_page_last               56
_journal_paper_doi               10.1107/S0108270195001338
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     Ni(C~4~H~5~N~3)~3~SO~4~.2H~2~O
_chemical_formula_sum            'C12 H19 N9 Ni O6 S'
_chemical_formula_weight         476.10
_chemical_name_systematic
; catena-[Diaqua2(2-aminopyrimidine)-\m-sulphato-o,o^,^-nickel(II)]
2-aminopyrimidine
;
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                93.11(6)
_cell_angle_beta                 90.64(6)
_cell_angle_gamma                95.06(4)
_cell_formula_units_Z            2
_cell_length_a                   6.426(3)
_cell_length_b                   11.027(6)
_cell_length_c                   13.68(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      18.72
_cell_measurement_theta_min      4.89
_cell_volume                     964.0(10)
_computing_cell_refinement       'Nicolet P3F'
_computing_data_collection       'Nicolet P3F'
_computing_data_reduction        xtal_ADDREF_SORTRF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Nicolet P3F four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'ine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .051
_diffrn_reflns_av_sigmaI/netI    .203
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4143
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.16
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      1.700
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         '2.78  (3745 independent reflections)'
_refine_diff_density_min         '-2.59 (3745 independent reflections)'
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.113
_refine_ls_goodness_of_fit_obs   3.02
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          '.193 (3745 independent refl.)'
_refine_ls_R_factor_obs          .092
_refine_ls_shift/esd_max         .645
_refine_ls_shift/esd_mean        .145
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         '.105 (3745 independent refl.)'
_refine_ls_wR_factor_obs         .069
_reflns_number_observed          1648
_reflns_number_total             3745
_reflns_observed_criterion       F>6sigma(F)
_cod_data_source_file            hr1034.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        964(1)
_cod_original_formula_sum        'C12 H19 N9 Ni1 O6 S1'
_cod_database_code               2004388