<i>catena</i>-Poly[[[tetraaquairon(II)]-μ-5,5'-diazenediylditetrazolido] dihydrate]
Jiao, Bao-juan; Yan, Zhi-jun; Fan, Guang; Chen, San-ping; Gao, Sheng-li; Acta Crystallographica Section E 66 (2010) m1374–; doi:10.1107/S1600536810039632

data_2227840
_publ_section_title
;
 <i>catena</i>-Poly[[[tetraaquairon(II)]-\m-5,5'-diazenediylditetrazolido]
 dihydrate]
;
_journal_coeditor_code           NG5036
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1374
_journal_paper_doi               10.1107/S1600536810039632
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C2 N10) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'Fe (H2 O)4 (C2 N10), 2H2 O'
_chemical_formula_sum            'C2 H12 Fe N10 O6'
_chemical_formula_weight         328.07
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetraaquairon(II)]-\m-5,5'-diazenediylditetrazolido]
dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.4240(10)
_cell_angle_beta                 74.1350(10)
_cell_angle_gamma                69.8440(10)
_cell_formula_units_Z            1
_cell_length_a                   6.2449(5)
_cell_length_b                   6.9764(6)
_cell_length_c                   7.8256(6)
_cell_measurement_reflns_used    1061
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.74
_cell_volume                     304.11(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1564
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.8609
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0447P)^2^+0.0115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                973
_reflns_number_total             1061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng5036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2227840
_cod_database_fobs_code          2227840