Tetrasodium <i>P</i>^1^,<i>P</i>^4^-Bis(5'-adenosyl)tetraphosphate Dodecahydrate
Watanabe, D.; Ishikawa, M.; Yamasaki, M.; Ozaki, M.; Katayama, T.; Nakajima, H.; Acta Crystallographica Section C 52 (1996) 338–340; doi:10.1107/S0108270195010419

data_2004462
_publ_section_title
;
 Tetrasodium <i>P</i>^1^,<i>P</i>^4^-Bis(5'-adenosyl)tetraphosphate
 Dodecahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              338
_journal_page_last               340
_journal_paper_doi               10.1107/S0108270195010419
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H48 N10 Na4 O31 P4'
_chemical_formula_weight         1140.50
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90.380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.748(2)
_cell_length_b                   20.265(3)
_cell_length_c                   8.562(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      28.2
_cell_volume                     2211.8(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics    'TEXSAN, ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'TEXSAN, SAPI91 (Fan, 1991)'
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3667
_diffrn_reflns_theta_max         60.1
_diffrn_standards_decay_%        -0.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.993
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      1.710
_exptl_crystal_density_method
'flotation in methyl iodide/carbon tetrachloride'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       5.8E-6(5)
_refine_ls_extinction_method     'secondary, isotropic'
_refine_ls_goodness_of_fit_obs   1.28
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     622
_refine_ls_number_reflns         3361
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.001936F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          3361
_reflns_number_total             3416
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1187.cif
_cod_data_source_block           as1187a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(F~o~)+0.001936F~o~^2^]' 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^(F~o~)+0.001936F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2211.7(6)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004462