Interactions between sulfonated azo dyes and biomolecules: orange G/adenine and orange G/cytosine salts
Ojala, W. H.; Gleason, W. B.; Richardson, T. I.; Lovrien, R. E.; Acta Crystallographica Section C 50 (1994) 1615–1620; doi:10.1107/S0108270194000338

data_2010079
_publ_section_title
;
 Interactions between sulfonated azo dyes and biomolecules: orange
 G/adenine and orange G/cytosine salts
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1615
_journal_page_last               1620
_journal_paper_doi               10.1107/S0108270194000338
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H32 N12 O12 S2'
_chemical_formula_sum            'C26 H32 N12 O12 S2'
_chemical_formula_weight         768.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                92.81(4)
_cell_angle_beta                 93.07(3)
_cell_angle_gamma                118.00(5)
_cell_formula_units_Z            2
_cell_length_a                   10.157(4)
_cell_length_b                   10.277(6)
_cell_length_c                   17.551(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      20.0
_cell_volume                     1609.5(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9379
_diffrn_reflns_theta_max         70.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.18
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       'thin plate'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   2.68
_refine_ls_number_parameters     496
_refine_ls_number_reflns         4785
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          4785
_reflns_number_total             6026
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1002.cif
_cod_data_source_block           bk1002_structure_1_of_2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/[\s^2^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1609(3)
_cod_database_code               2010079