<i>N</i>^6^-Benzyladenine hydrobromide and the solid-state conformation of cytokinins
Umadevi, Balakrishnan; Stanley, Nithianantham; Thomas Muthiah, Packianathan; Bocelli, Gabriele; Cantoni, Andrea; Acta Crystallographica Section E 57 (2001) o881–o883; doi:10.1107/S1600536801013629

data_2200465
_publ_section_title
;
 <i>N</i>^6^-Benzyladenine hydrobromide and the solid-state
 conformation of cytokinins
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o881
_journal_page_last               o883
_journal_paper_doi               10.1107/S1600536801013629
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H12 Br N5'
_chemical_formula_moiety         'C12 H12 Br N5'
_chemical_formula_sum            'C12 H12 Br N5'
_chemical_formula_weight         306.16
_chemical_name_common            'N^6^-benzyladenine hydrobromide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.581(3)
_cell_length_b                   5.163(2)
_cell_length_c                   13.344(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.29
_cell_measurement_theta_min      6.83
_cell_volume                     1277.5(6)
_computing_cell_refinement       'DIFABS (Walker & Stuart, 1983)'
_computing_data_collection       'DIFABS (Walker & Stuart, 1983)'
_computing_data_reduction        'DIFABS (Walker & Stuart, 1983)'
_computing_molecular_graphics    'ZORTEP97 (Zsolnai, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .641
_diffrn_measured_fraction_theta_max .641
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .1064
_diffrn_reflns_av_sigmaI/netI    .0232
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1608
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        69.90
_diffrn_reflns_theta_max         69.90
_diffrn_reflns_theta_min         4.77
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.306
_exptl_absorpt_correction_T_max  .4877
_exptl_absorpt_correction_T_min  .3273
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Parkin et al., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .15
_refine_diff_density_max         .935
_refine_diff_density_min         -1.441
_refine_ls_extinction_coef       .0025(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          .0674
_refine_ls_R_factor_gt           .0674
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0956P)^2^+1.1524P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1732
_reflns_number_gt                1556
_reflns_number_total             1556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200465