Diaquabis[5-(1<i>H</i>-tetrazol-5-ylamino-κ<i>N</i>^4^)-1<i>H</i>-tetrazolato-κ<i>N</i>^1^]iron(II) dihydrate
Guan, Yang-Fan; Wang, Dong-Yao; Dong, Wen; Acta Crystallographica Section E 63 (2007) m3150–m3150; doi:10.1107/S1600536807058448

data_2216219
_publ_section_title
;Diaquabis[5-(1<i>H</i>-tetrazol-5-ylamino-\k<i>N</i>^4^)-1<i>H</i>-tetrazolato-\k<i>N</i>^1^]iron(II)
 dihydrate
;
_journal_coeditor_code           AT2481
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3150
_journal_page_last               m3150
_journal_paper_doi               10.1107/S1600536807058448
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C4 H4 N18) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C4 H8 Fe N18 O2, 2(H2 O1)'
_chemical_formula_sum            'C4 H12 Fe N18 O4'
_chemical_formula_weight         432.17
_chemical_name_systematic
;
Diaquabis[5-(1H-tetrazol-5-ylamino-\kN^4^)-1H-tetrazolato-\kN^1^]iron(II)
dihydrate
;
_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                 106.585(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6075(4)
_cell_length_b                   14.9759(7)
_cell_length_c                   6.8285(3)
_cell_measurement_reflns_used    1716
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.510
_cell_measurement_theta_min      0.999
_cell_volume                     745.60(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001--2005)'
_computing_data_collection       'SMART (Bruker, 2001--2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001--2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001--2005)'
_computing_publication_material  'SHELXTL (Bruker, 2001--2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11556
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440.0
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.240
_refine_ls_extinction_coef       0.0050(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   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.3060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                1479
_reflns_number_total             1717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2481.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H12 Fe N18 O4 '
_cod_database_code               2216219
_cod_database_fobs_code          2216219