2,6-Diamino-9-(carboxymethyl)purine Ethyl Ester
Sood, Geeta; Schwalbe, Carl H.; Fraser, William; Acta Crystallographica Section C 53 (1997) 1624–1626; doi:10.1107/S0108270197006598

data_2006654
_publ_section_title
;
 2,6-Diamino-9-(carboxymethyl)purine Ethyl Ester
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1624
_journal_page_last               1626
_journal_paper_doi               10.1107/S0108270197006598
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C9 H12 N6 O2, 0.5H2 O'
_chemical_formula_sum            'C9 H13 N6 O2.5'
_chemical_formula_weight         245.25
_chemical_melting_point          446.5(5)
_chemical_name_systematic
;
 2,6-Diamino-9-(carboxymethyl)purine Ethyl Ester
;
_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                79.72(2)
_cell_angle_beta                 85.97(2)
_cell_angle_gamma                76.73(2)
_cell_formula_units_Z            4
_cell_length_a                   8.612(2)
_cell_length_b                   11.658(3)
_cell_length_c                   11.914(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      22.8
_cell_volume                     1145.0(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
DATREDXL (Brookhaven National Laboratory & University of Birmingham, 1986)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN11/84 (Main, Germain & Woolfson, 1984)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4966
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.208
_refine_ls_extinction_coef       0.0054(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment
;
H atoms: see text
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.287
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_obs          .0428
_refine_ls_shift/esd_max         -0.028
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.2193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1428
_refine_ls_wR_factor_obs         .1192
_reflns_number_observed          3921
_reflns_number_total             4126
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1160.cif
_cod_data_source_block           gs5295050
_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:

'_chemical_melting_point' value '446-447K' was changed to '446.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '446-447K' was changed to '446.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.2193P] 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^)+(0.0645P)^2^+0.2193P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1145.0(4)
_cod_original_formula_sum        'C9 H13 N6 O2.50'
_cod_database_code               2006654