On the preparation of coordination polymers by controlled thermal decomposition: synthesis, crystal structures, and thermal properties of zinc halide pyrazine coordination compounds.
Bhosekar, Gaurav; Jess, Inke; Näther, Christian; Inorganic chemistry 45 (2006) 6508–6515; doi:10.1021/ic060298f

data_4350273
_publ_section_title
;
 On the preparation of coordination polymers by controlled thermal
 decomposition: synthesis, crystal structures, and thermal properties of
 zinc halide pyrazine coordination compounds.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6508
_journal_page_last               6515
_journal_paper_doi               10.1021/ic060298f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C8 H8 Br2 N2 Zn'
_chemical_formula_weight         357.35
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1969(8)
_cell_length_b                   7.1969(8)
_cell_length_c                   11.1356(15)
_cell_measurement_temperature    170(2)
_cell_volume                     576.77(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1231
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    9.014
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.019(3)
_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   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0358P)^2^+0.7191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                226
_reflns_number_total             229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060298fsi20060221_012628.cif
_cod_data_source_block           compound_III
_cod_database_code               4350273