Adenosine-5'-carboxylic Acid
G. Sreekanta Padiyar; T. P. Seshadri; Acta Crystallographica Section C 54 (1998) 647–649; doi:10.1107/S0108270197017678

data_2007222
_publ_section_title
;
 Adenosine-5'-carboxylic Acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              647
_journal_page_last               649
_journal_paper_doi               10.1107/S0108270197017678
_journal_volume                  54
_journal_year                    1998
_chemical_formula_structural     'C10 H11 N5 O5'
_chemical_formula_sum            'C10 H11 N5 O5'
_chemical_formula_weight         281.23
_chemical_name_systematic
;
Adenosine 5'-carboxylic acid
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   14.435(2)
_cell_length_b                   18.025(2)
_cell_length_c                   8.5494(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     2224.5(5)
_computing_cell_refinement       AFC/MSC
_computing_data_collection       'AFC/MSC (Rigaku, 1985)'
_computing_data_reduction        AFC/MSC
_computing_molecular_graphics
;
INSIGHTII (Biosym Technologies, 1995); XTAL_GX (Hall & du Boulay, 1995)
;
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC7 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_source         'sealed xray_tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2236
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    none
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.246
_refine_ls_extinction_coef       0.0017(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993'
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_obs          .0379
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+( 0.0482P)^2^+0.1143P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1124
_refine_ls_wR_factor_obs         .0975
_reflns_number_observed          1590
_reflns_number_total             2236
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1070.cif
_cod_data_source_block           A5CA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_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^)+(
0.0482P)^2^+0.1143P] 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^)+( 0.0482P)^2^+0.1143P]
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        2224.4(4)
_cod_database_code               2007222