Bis(2-aminopyrimidine-κ<i>N</i>^1^)dibromidozinc(II)
Qu, Yang; Zhang, Shi Ming; Wu, Xian Zong; Zhang, Huan; Lin, Zhi Dong; Acta Crystallographica Section E 64 (2008) m732–; doi:10.1107/S1600536808006466

data_2218227
_publ_section_title
;
 Bis(2-aminopyrimidine-\k<i>N</i>^1^)dibromidozinc(II)
;
_journal_coeditor_code           RN2036
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m732
_journal_paper_doi               10.1107/S1600536808006466
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Br2 (C4 H5 N3)2]'
_chemical_formula_moiety         '(C4 N3 H5)2 Zn Br2'
_chemical_formula_sum            'C8 H10 Br2 N6 Zn'
_chemical_formula_weight         415.41
_chemical_name_systematic
;
Bis(2-aminopyrimidine-\kN^1^)dibromidozinc(II)
;
_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                81.060(3)
_cell_angle_beta                 83.823(3)
_cell_angle_gamma                63.132(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7912(11)
_cell_length_b                   7.2197(12)
_cell_length_c                   15.512(3)
_cell_measurement_reflns_used    2800
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.06
_cell_volume                     669.6(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5351
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.788
_exptl_absorpt_correction_T_max  0.4085
_exptl_absorpt_correction_T_min  0.3049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                1878
_reflns_number_total             2342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2036.cif
_cod_data_source_block           I
_cod_original_cell_volume        669.61(19)
_cod_database_code               2218227
_cod_database_fobs_code          2218227