Synthesis, crystal structure, thermal and luminescence properties of CuX(2,3-dimethylpyrazine) (X=Cl, Br, I) coordination polymers.
Jess, Inke; Taborsky, Petr; Pospísil, Jirí; Näther, Christian; Dalton transactions (Cambridge, England : 2003)  (2007) 2263–2270; doi:10.1039/b701905j

data_7005397
_publ_section_title
;
 Synthesis, crystal structure, thermal and luminescence properties of
 CuX(2,3-dimethylpyrazine) (X=Cl, Br, I) coordination polymers.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2263
_journal_page_last               2270
_journal_paper_doi               10.1039/b701905j
_journal_year                    2007
_chemical_formula_sum            'C18 H24 Cu2 I2 N6'
_chemical_formula_weight         705.31
_chemical_name_systematic
;
?
;
_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'
_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                 101.345(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2001(12)
_cell_length_b                   11.2746(6)
_cell_length_c                   14.3556(10)
_cell_measurement_temperature    220(2)
_cell_volume                     2253.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11218
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    4.644
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                3755
_reflns_number_total             5042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701905j.txt
_cod_data_source_block           Compound_1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7005397