Poly[(μ~2~-3,6-di-4-pyridyl-1,2,4,5-tetrazine)(μ~2~-thiocyanato)copper(I)]
Wu, Yiming; Meng, Qinglong; Zhang, Chi; Acta Crystallographica Section E 66 (2010) m217–; doi:10.1107/S1600536810001431

data_2225106
_publ_section_title
;
 Poly[(\m~2~-3,6-di-4-pyridyl-1,2,4,5-tetrazine)(\m~2~-thiocyanato)copper(I)]
;
_journal_coeditor_code           SI2230
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m217
_journal_paper_doi               10.1107/S1600536810001431
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (N C S) (C12 H8 N6)]'
_chemical_formula_moiety         'C13 H8 Cu N7 S'
_chemical_formula_sum            'C13 H8 Cu N7 S'
_chemical_formula_weight         357.88
_chemical_name_systematic
;
Poly[(\m~2~-3,6-di-4-pyridyl-1,2,4,5-tetrazine)(\m~2~-thiocyanato)copper(I)]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL (Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8640(12)
_cell_length_b                   18.510(4)
_cell_length_c                   6.3993(13)
_cell_measurement_reflns_used    2914
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.8760
_cell_measurement_theta_min      3.2871
_cell_volume                     672.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3288
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.7379
_exptl_absorpt_correction_T_min  0.4453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.7211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                1304
_reflns_number_total             1373
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2230.cif
_cod_data_source_block           I
_cod_original_cell_volume        672.7(2)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2225106
_cod_database_fobs_code          2225106