<i>catena</i>-Poly[[μ~3~-hydroxido-tetra-μ~2~-pyridazine-1:2κ^4^<i>N</i>:<i>N</i>';1:3κ^2^<i>N</i>:<i>N</i>';2:3κ^2^<i>N</i>:<i>N</i>'-tetrakis(selenocyanato)-1κ<i>N</i>,2κ<i>N</i>,3κ^2^<i>N</i>-trizinc(II)]-μ-cyanido-1:2'κ^2^<i>C</i>:<i>N</i>]
Reinert, Thorben; Boeckmann, Jan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 66 (2010) m1018–m1019; doi:10.1107/S1600536810029107

data_2226794
_publ_section_title
;
 <i>catena</i>-Poly[[\m~3~-hydroxido-tetra-\m~2~-pyridazine-1:2\k^4^<i>N</i>:<i>N</i>';1:3\k^2^<i>N</i>:<i>N</i>';2:3\k^2^<i>N</i>:<i>N</i>'-tetrakis(selenocyanato)-1\k<i>N</i>,2\k<i>N</i>,3\k^2^<i>N</i>-trizinc(II)]-\m-cyanido-1:2'\k^2^<i>C</i>:<i>N</i>]
;
_journal_coeditor_code           BT5302
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1018
_journal_page_last               m1019
_journal_paper_doi               10.1107/S1600536810029107
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn3 (C N Se)4 (O H) (C N) (C4 H4 N2)4]'
_chemical_formula_moiety         'C21 H17 N13 O Se4 Zn3'
_chemical_formula_sum            'C21 H17 N13 O Se4 Zn3'
_chemical_formula_weight         979.43
_chemical_name_systematic
;
<i>catena</i>-Poly[[\m~3~-hydroxido-tetra-\m~2~-pyridazine-
1:2\k^4^<i>N</i>:<i>N</i>';1:3\k^2^<i>N</i>:<i>N</i>';
2:3\k^2^<i>N</i>:<i>N</i>'-tetrakis(selenocyanato)-
1\k<i>N</i>,2\k<i>N</i>,3\k^2^<i>N</i>-
trizinc(II)]-\m-cyanido-1:2'\k^2^<i>C</i>:<i>N</i>]
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_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                   15.6156(12)
_cell_length_b                   22.6489(16)
_cell_length_c                   8.6626(5)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.5
_cell_volume                     3063.8(4)
_computing_cell_refinement       'X-Area (Stoe, 2008)'
_computing_data_collection       'X-Area (Stoe, 2008)'
_computing_data_reduction        'X-Area (Stoe, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2010)
;
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22283
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.123
_exptl_absorpt_correction_T_max  0.5032
_exptl_absorpt_correction_T_min  0.1961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-Shape and X-Red32 ;Stoe, 2008)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.652
_refine_ls_abs_structure_details 'Flack  (1983), 1747 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(10)
_refine_ls_extinction_coef       0.00122(10)
_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   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+4.6032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                3588
_reflns_number_total             3752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5302.cif
_cod_data_source_block           I
_cod_database_code               2226794
_cod_database_fobs_code          2226794