7-Methyl-3-adeninium Trichloro(7-methyladenine-<i>N</i>^9^)zinc(II) Hydrate
Price, C. L.; Taylor, M. R.; Acta Crystallographica Section C 52 (1996) 2736–2738; doi:10.1107/S0108270196009079

data_2005646
_publ_contact_author
;
   Dr Max R. Taylor
   Department of Chemistry
   The Flinders University of South Australia
   GPO Box 2100
   Adelaide 5001
   Australia
;
_publ_section_title
;
 7-Methyl-3-adeninium Trichloro(7-methyladenine-<i>N</i>^9^)zinc(II)
 Hydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2736
_journal_page_last               2738
_journal_paper_doi               10.1107/S0108270196009079
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C6 H8 N5) [Zn Cl3 (C6 H7 N5)] , H2 O'
_chemical_formula_moiety         'C6 H8 N5 1+, C6 H7 Cl3 N5 Zn 1-, H2 O'
_chemical_formula_structural     '(C6 H8 N5)((C6 H7 N5) Zn Cl3)(H2 O)'
_chemical_formula_sum            'C12 H17 Cl3 N10 O Zn'
_chemical_formula_weight         488.94
_chemical_name_systematic
;
 7-methyladeninium trichloro-7-methyladeninezinc(II) hydrate
;
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 97.378(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.214(1)
_cell_length_b                   16.437(1)
_cell_length_c                   16.180(2)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.97
_cell_measurement_theta_min      30.01
_cell_volume                     1902.7(4)
_computing_data_reduction
Xtal3.2_DIFDAT_ADDREF_ABSORB_SORTRF_(Hall,_Flack_&_Stewart,_1992)
_computing_molecular_graphics    Xtal3.2
_computing_publication_material  Xtal3.2_BONDLA_CIFIO
_computing_structure_refinement  Xtal3.2_CRYLSQ
_computing_structure_solution    Xtal3.2
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_av_sigmaI/netI    .019
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3728
_diffrn_reflns_theta_max         69.92
_diffrn_reflns_theta_min         3.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.91
_exptl_absorpt_correction_T_max  .4306
_exptl_absorpt_correction_T_min  .1881
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      1.71(1)
_exptl_crystal_density_method
;
 flotation in 1,1,1-trichloroethane and 1,2-dibromoethane
;
_exptl_crystal_description       prism
_exptl_crystal_F_000             991.69
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.186
_refine_diff_density_max         .444
_refine_diff_density_min         -.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.903
_refine_ls_goodness_of_fit_obs   2.959
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_obs          .032
_refine_ls_shift/esd_max
'1.921 for U~iso~ of H111', 0.31 for non-H atoms'
_refine_ls_shift/esd_mean        .126
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .07
_refine_ls_wR_factor_obs         .07
_reflns_number_observed          3451
_reflns_number_total             3599
_reflns_observed_criterion       refl_observed_if_Fsqd_>_0
_cod_data_source_file            kh1103.cif
_cod_data_source_block           znade
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H17 Cl3 N10 O1 Zn1'
_cod_database_code               2005646
_cod_database_fobs_code          2005646