A novel heterometallic Fe^II^‒Na^+^ phase: 1,10-phenanthrolinium aquabis(1,10-phenanthroline)sodium(I) pentacyanonitrosoiron(II) monohydrate
Zhang, Baofeng; Xie, Chengzhi; Wang, Xiaoqing; Shen, Guangqiu; Shen, Dezhong; Acta Crystallographica Section E 60 (2004) m1293–m1295; doi:10.1107/S1600536804019944

data_2204174
_publ_section_title
;
 A novel heterometallic Fe^II^--Na^+^ phase: 1,10-phenanthrolinium
 aquabis(1,10-phenanthroline)sodium(I) pentacyanonitrosoiron(II)
 monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1293
_journal_page_last               m1295
_journal_paper_doi               10.1107/S1600536804019944
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'(C12 H9 N2) [Na (C12 H8 N2)2 (H2 O)] [Fe (C N)5 (N O)], H2 O'
_chemical_formula_moiety
'C12 H9 N2 +, C24 H18 N4 Na O +, C5 Fe N6 O 2-, H2 O'
_chemical_formula_sum            'C41 H29 Fe N12 Na O3'
_chemical_formula_weight         816.60
_chemical_name_systematic
;
1,10-phenanthrolinium aquabis(1,10-phenanthroline)sodium(I)
pentacyanonitrosoiron(II) monohydrate
;
_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                 121.922(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.429(3)
_cell_length_b                   22.125(6)
_cell_length_c                   19.435(6)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      2.22
_cell_volume                     3806.3(19)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.1397
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21737
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7801
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1888
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0552P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                3256
_reflns_number_total             7801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6075.cif
_cod_data_source_block           I
_cod_original_cell_volume        3806.1(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204174
_cod_database_fobs_code          2204174