Bis(2,4-diaminopyrimidinium) Sulfate Monohydrate, 2C~4~H~7~N~4~^+^.SO~4~^2{-^}.H~2~O
Gomes, A. C.; Biswas, G.; Pain (Biswas), S.; Ghosh, S.; Ghosh, D.; Iitaka, Y.; Banerjee, A.; Acta Crystallographica Section C 52 (1996) 2020–2022; doi:10.1107/S0108270195009656

data_2005312
_publ_section_title
;
 Bis(2,4-diaminopyrimidinium) Sulfate Monohydrate,
 2C~4~H~7~N~4~^+^.SO~4~^2{-^}.H~2~O
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2020
_journal_page_last               2022
_journal_paper_doi               10.1107/S0108270195009656
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H16 N8 O5 S'
_chemical_formula_sum            'C8 H16 N8 O5 S'
_chemical_formula_weight         336.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'SHELX86 (Sheldrick, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 102.15(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.992(2)
_cell_length_b                   6.948(1)
_cell_length_c                   10.083(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1437.7(3)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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     1.5418
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2762
_diffrn_reflns_theta_max         77.8
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      1.553
_exptl_crystal_description       'thick prism'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.776
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_obs          0.0549
_refine_ls_shift/esd_max         0.070
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+1.0623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1631
_refine_ls_wR_factor_obs         0.1514
_reflns_number_observed          2561
_reflns_number_total             2636
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1008.cif
_cod_data_source_block           vj1008a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+1.0623P] 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^)+(0.0855P)^2^+1.0623P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005312