Poly[bis(μ~2~-pyrimidine-κ^2^<i>N</i>:<i>N</i>')bis(selenocyanato-κ<i>N</i>)zinc]
Boeckmann, Jan; Reinert, Thorben; Näther, Christian; Acta Crystallographica Section E 67 (2011) m948–; doi:10.1107/S1600536811023129

data_2230907
_publ_section_title
;
 Poly[bis(\m~2~-pyrimidine-\k^2^<i>N</i>:<i>N</i>')bis(selenocyanato-\k<i>N</i>)zinc]
;
_journal_coeditor_code           WM2498
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m948
_journal_paper_doi               10.1107/S1600536811023129
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (N C Se)2 (C4 H4 N2)2]'
_chemical_formula_moiety         'C10 H8 N6 Se2 Zn'
_chemical_formula_sum            'C10 H8 N6 Se2 Zn'
_chemical_formula_weight         435.51
_chemical_name_systematic
;
Poly[bis(\m~2~-pyrimidine-\k^2^<i>N</i>:<i>N</i>')bis(selenocyanato-
\k<i>N</i>)zinc]
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            4
_cell_length_a                   9.4025(9)
_cell_length_b                   16.7146(10)
_cell_length_c                   8.7886(5)
_cell_measurement_temperature    200(2)
_cell_volume                     1381.21(17)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4502
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.042
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.813
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0424P)^2^+2.8010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                638
_reflns_number_total             657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2498.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2230907
_cod_database_fobs_code          2230907