Dichlorobis(purine)zinc(II)
Laity, H. L.; Taylor, M. R.; Acta Crystallographica Section C 51 (1995) 1791–1793; doi:10.1107/S0108270195004227

data_2003889
_publ_contact_author
;
Dr Max R. Taylor
The Flinders University of South Australia
School of Physical Sciences
GPO Box 2100
Adelaide
SA 5001
Australia
;
_publ_section_title
;
 Dichlorobis(purine)zinc(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1791
_journal_page_last               1793
_journal_paper_doi               10.1107/S0108270195004227
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
Crystals were obtained by slow evaporation of an aqueous solution
that was 0.64 M in each of zinc(II)  chloride, hydrochloric acid
and purine.
;
_chemical_formula_moiety         'C10 H8 Cl2 N8 Zn'
_chemical_formula_sum            'C10 H8 Cl2 N8 Zn'
_chemical_formula_weight         376.50
_chemical_name_systematic
;
Dichlorobis(purine)zinc(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           from_Xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.78(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.591(4)
_cell_length_b                   12.222(2)
_cell_length_c                   17.254(4)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1380.2(9)
_computing_data_reduction
'Xtal DIFDAT, ADDREF, ABSORB, SORTRF (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    Xtal
_computing_publication_material  'Xtal BONDLA, CIFIO'
_computing_structure_refinement  'Xtal CRYLSQ'
_computing_structure_solution    Xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fixed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -09
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -018
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -025
_diffrn_reflns_number            5491
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 50
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    2.17
_exptl_absorpt_correction_T_max  .864
_exptl_absorpt_correction_T_min  .712
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour
;
colourless
;
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      1.81(2)
_exptl_crystal_density_method
;
flotation in a 1,2-dibromoethane/N,N-dimethylformamide
mixture
;
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             751.74
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .08
_refine_diff_density_max         .594
_refine_diff_density_min         -0.476
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.391
_refine_ls_goodness_of_fit_obs   1.443
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         .02
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma, w = 1/\s^2^(F)'
_refine_ls_wR_factor_all         .034
_refine_ls_wR_factor_obs         .033
_reflns_limit_h_max              1
_reflns_limit_h_min              -09
_reflns_limit_k_max              18
_reflns_limit_k_min              -018
_reflns_limit_l_max              26
_reflns_limit_l_min              -025
_reflns_number_observed          2603
_reflns_number_total             2919
_reflns_observed_criterion       refl_observed_if_Fsqd_>_0
_cod_data_source_file            fg1031.cif
_cod_data_source_block           znpur
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2003889