Structure of <i>N</i>^6^-furfurylaminopurine (kinetin) dihydrogenphosphate
Ślósarek, G.; Kozak, M.; Gierszewski, J.; Pietraszko, A.; Acta Crystallographica Section B 62 (2006) 102–108; doi:10.1107/S010876810502673X

data_2100375
_publ_section_title
;
 Structure of <i>N</i>^6^-furfurylaminopurine (kinetin)
 dihydrogenphosphate
;
_journal_coeditor_code           GP5001
_journal_date_accepted           2005-08-22
_journal_date_recd_electronic    2005-03-29
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              102
_journal_page_last               108
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810502673X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C10 H9 N5 0, H3 O4 P'
_chemical_formula_sum            'C10 H12 N5 O5 P'
_chemical_formula_weight         313.22
_chemical_name_common            'KINETINE ORTOPHOSPHATE ACID'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.00(3)
_cell_angle_beta                 100.92(3)
_cell_angle_gamma                108.47(3)
_cell_formula_units_Z            2
_cell_length_a                   4.4923(9)
_cell_length_b                   10.736(2)
_cell_length_c                   14.455(3)
_cell_measurement_reflns_used    3615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.13
_cell_measurement_theta_min      2.16
_cell_volume                     647.0(3)
_computing_cell_refinement       'CRYSaLIS PROCEDURE'
_computing_data_collection       'CRYSaLIS PROCEDURE'
_computing_data_reduction        'CRYSaLIS PROCEDURE'
_computing_molecular_graphics    'DIAMOND 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14205
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         40.3
_diffrn_reflns_theta_min         4.15
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_type   'ANALYTICAL- CrysAlis Ver170.26'
_exptl_crystal_colour            COLOURLRSS
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'THIN NEEDLE'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.415
_refine_ls_extinction_coef       0.0051(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3704
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          1.110
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                3704
_reflns_number_total             5349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gp5001.cif
_cod_data_source_block           293
_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:

'_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_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^)+(0.0300P)^2^+0.1P] 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^)+(0.0300P)^2^+0.1P] 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        647.0(2)
_cod_database_code               2100375