A new coordination complex based on a polynitrile ligand: bis(4-amino-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole)diaquairon(II) bis(1,1,3,3-tetracyano-2-methylsulfanylpropenide)
Setifi, Zouaoui; Gaamoune, Bachir; Stoeckli-Evans, Helen; Rouag, Djamil-Azzeddine; Setifi, Fatima; Acta Crystallographica Section C 66 (2010) m286–m289; doi:10.1107/S010827011003578X

data_2017811
_publ_section_title
;
 A new coordination complex based on a polynitrile ligand:
 bis(4-amino-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole)diaquairon(II)
 bis(1,1,3,3-tetracyano-2-methylsulfanylpropenide)
;
_journal_coeditor_code           FG3192
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m286
_journal_page_last               m289
_journal_paper_doi               10.1107/S010827011003578X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C12 H10 N6)2 (H2 O1)2] (C8 H3 N4 S)2'
_chemical_formula_moiety         'C24 H24 Fe N12 O2 2+ , 2C8 H3 N4 S -'
_chemical_formula_sum            'C40 H30 Fe N20 O2 S2'
_chemical_formula_weight         942.81
_chemical_name_systematic
;
bis(4-amino-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole)diaquairon(II)
bis(1,1,3,3-tetracyano-2-methylsulfanylpropenide)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0060(4)
_cell_length_b                   7.9570(2)
_cell_length_c                   31.7600(5)
_cell_measurement_reflns_used    28262
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.8704
_cell_measurement_theta_min      2.6324
_cell_volume                     4297.66(16)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Oxford Xcalibur 2 CCD'
_diffrn_measurement_method       '\w and \f 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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            91385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.318
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.546(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         9408
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                6273
_reflns_number_total             9408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3192.cif
_cod_data_source_block           I
_cod_database_code               2017811
_cod_database_fobs_code          2017811