Poly[bis(methanol-κ<i>O</i>)tris(μ-pyrimidine-κ^2^<i>N</i>:<i>N</i>')tetrakis(thiocyanato-κ<i>N</i>)dinickel(II)]
Wriedt, Mario; Sellmer, Sina; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 65 (2009) m361–m362; doi:10.1107/S1600536809005674

data_2221490
_publ_section_title
Poly[bis(methanol-\k<i>O</i>)tris(\m-pyrimidine-\k^2^<i>N</i>:<i>N</i>')tetrakis(thiocyanato-\k<i>N</i>)dinickel(II)]
_journal_coeditor_code           SI2156
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m361
_journal_page_last               m362
_journal_paper_doi               10.1107/S1600536809005674
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni2 (N C S)4 (C4 H4 N2)3 (C H4 O)2]'
_chemical_formula_moiety         'C18 H20 N10 Ni2 O2 S4'
_chemical_formula_sum            'C18 H20 N10 Ni2 O2 S4'
_chemical_formula_weight         654.10
_chemical_name_systematic
;
Poly[bis(methanol-\k<i>O</i>)tris(\m-pyrimidine-
\k^2^<i>N</i>:<i>N</i>')tetrakis(thiocyanato-\k<i>N</i>)dinickel(II)]
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 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            8
_cell_length_a                   20.0624(4)
_cell_length_b                   32.5018(6)
_cell_length_c                   8.0268(2)
_cell_measurement_reflns_used    26829
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      2.39
_cell_volume                     5233.99(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2008'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26228
_diffrn_reflns_theta_full        29.81
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.214
_refine_ls_abs_structure_details 'Flack (1983), 1746 Friedel pairs'
_refine_ls_abs_structure_Flack   0.092(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+3.6623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                3659
_reflns_number_total             3743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2156.cif
_cod_data_source_block           I
_cod_database_code               2221490
_cod_database_fobs_code          2221490