Bis(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)sulfatoiron(II) monohydrate
Qing-Wei Wang; Xiao-Hong Zhao; Zhi-Xing Yu; Jian Wang; Acta Crystallographica Section E 63 (2007) m1861–m1861; doi:10.1107/S1600536807027675

data_2214213
_publ_section_title
;
 Bis(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)sulfatoiron(II)
 monohydrate
;
_journal_coeditor_code           HB2425
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1861
_journal_page_last               m1861
_journal_paper_doi               10.1107/S1600536807027675
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (S O4) (C18 H10 N4)2], H2 O'
_chemical_formula_moiety         'C36 H20 Fe N8 O4 S, H2 O'
_chemical_formula_sum            'C36 H22 Fe N8 O5 S'
_chemical_formula_weight         734.53
_chemical_name_systematic
;
Bis(dipyrido[3,2-a:2',3'-c]phenazine)sulfatoiron(II) monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.826(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.527(2)
_cell_length_b                   7.2674(10)
_cell_length_c                   23.203(3)
_cell_measurement_reflns_used    1263
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.31
_cell_volume                     2945.0(6)
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12199
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0651P)^2^+4.1225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                2041
_reflns_number_total             2908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2425.cif
_cod_data_source_block           I
_cod_original_cell_volume        2944.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214213
_cod_database_fobs_code          2214213