<i>catena</i>-Poly[bis[<i>cis</i>-dipyrimidine-<i>trans</i>-dithiocyanatoiron(II)]-di-μ-pyrimidine-[<i>trans</i>-dithiocyanatoiron(II)]-di-μ-pyrimidine]
Wriedt, Mario; Sellmer, Sina; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 65 (2009) m296–m297; doi:10.1107/S1600536809005509

data_2221114
_publ_section_title
<i>catena</i>-Poly[bis[<i>cis</i>-dipyrimidine-<i>trans</i>-dithiocyanatoiron(II)]-di-\m-pyrimidine-[<i>trans</i>-dithiocyanatoiron(II)]-di-\m-pyrimidine]
_journal_coeditor_code           IM2102
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m296
_journal_page_last               m297
_journal_paper_doi               10.1107/S1600536809005509
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe3 (N C S)6 (C4 H4 N2)8]'
_chemical_formula_moiety         'C38 H32 Fe3 N22 S6'
_chemical_formula_sum            'C38 H32 Fe3 N22 S6'
_chemical_formula_weight         1156.77
_chemical_name_systematic
;
<i>catena</i>-Poly[bis[<i>cis</i>-dipyrimidine-<i>trans</i>-
dithiocyanatoiron(II)]-di-\m-pyrimidine-[<i>trans</i>-dithiocyanatoiron(II)]-
di-\m-pyrimidine]
;
_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                 100.042(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2560(10)
_cell_length_b                   16.2855(9)
_cell_length_c                   8.2765(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      8.25
_cell_volume                     2423.0(2)
_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)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20463
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.413
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+8.0294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                3795
_reflns_number_total             4615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2102.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221114
_cod_database_fobs_code          2221114