Diaquabis{5-(pyridin-2-yl-κ<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}iron(II)
Li, Bin; Acta Crystallographica Section E 69 (2013) m168–; doi:10.1107/S1600536813004601

data_2237512
_publ_section_title
;
 Diaquabis{5-(pyridin-2-yl-\k<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-\k<i>N</i>^1^}iron(II)
;
_journal_coeditor_code           IS5245
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m168
_journal_paper_doi               10.1107/S1600536813004601
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe (C18 H12 N5)2 (H2 O)2]'
_chemical_formula_moiety         'C36 H28 Fe N10 O2'
_chemical_formula_sum            'C36 H28 Fe N10 O2'
_chemical_formula_weight         688.53
_chemical_name_systematic
Diaquabis{5-(pyridin-2-yl-\k<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-\k<i>N</i>^1^}iron(II)
_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                 100.9980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1965(17)
_cell_length_b                   12.0279(16)
_cell_length_c                   9.9006(13)
_cell_measurement_reflns_used    425
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.98
_cell_measurement_theta_min      2.31
_cell_volume                     1542.6(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7711
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.9378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+1.3369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                2214
_reflns_number_total             2722
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237512
_cod_database_fobs_code          2237512