Di-μ-sulfato-bis[diaqua(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)iron(II)] monohydrate
Chuan-Bi Li; En-Jie Dong; Wei Fang; Bo Liu; Yan-Wei Li; Acta Crystallographica Section E 62 (2006) m3122–m3124; doi:10.1107/S160053680604400X

data_2211028
_publ_section_title
;Di-\m-sulfato-bis[diaqua(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)iron(II)]
 monohydrate
;
_journal_coeditor_code           HB2170
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3122
_journal_page_last               m3124
_journal_paper_doi               10.1107/S160053680604400X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe2 (S O4)2 (C18 H10 N4)2 (H2 O)4], H2 O'
_chemical_formula_moiety         'C36 H28 Fe2 N8 O12 S2, H2 O'
_chemical_formula_sum            'C36 H30 Fe2 N8 O13 S2'
_chemical_formula_weight         958.52
_chemical_name_systematic
;Di-\m-sulfato-bis[diaqua(dipyrido[3,2-a:2',3'-c]phenazine)iron(II)]
 monohydrate
;
_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                87.596(14)
_cell_angle_beta                 78.218(13)
_cell_angle_gamma                85.906(13)
_cell_formula_units_Z            2
_cell_length_a                   7.643(5)
_cell_length_b                   14.463(9)
_cell_length_c                   16.879(11)
_cell_measurement_reflns_used    2.30
_cell_measurement_temperature    292(2)
_cell_measurement_theta_min      26.02
_cell_volume                     1821(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'not measured'
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.1733
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9808
_diffrn_reflns_theta_full        26.19
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             980.0
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0167P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                3167
_reflns_number_total             7304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2170.cif
_cod_data_source_block           I
_cod_database_code               2211028
_cod_database_fobs_code          2211028