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_2100374
_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_sum            'C10 H12 N5 O5 P'
_chemical_formula_weight         313.22
_chemical_name_common            'Kinetin ortophospate 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                91.41(3)
_cell_angle_beta                 100.75(3)
_cell_angle_gamma                108.85(3)
_cell_formula_units_Z            4
_cell_length_a                   8.9243(18)
_cell_length_b                   10.720(2)
_cell_length_c                   14.295(3)
_cell_measurement_reflns_used    5624
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      4.07
_cell_measurement_theta_min      1.30
_cell_volume                     1266.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean CCD
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11933
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.59
_diffrn_standards_interval_count 1.2
_diffrn_standards_interval_time  30s
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   'ANALYTICAL- CrysAlis Ver170.26'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin, needle'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       0.00000(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.366
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                5604
_reflns_number_total             5604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gp5001.cif
_cod_data_source_block           115
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.3000P] 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^)+(0.0400P)^2^+0.3000P] 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        1266.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2100374
_cod_database_fobs_code          2100374