<i>catena</i>-Poly[[aqua(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-κ^2^<i>N</i>^4^,<i>N</i>^5^)iron(II)]-μ-pyrazine-2,3-dicarboxylato-κ^3^<i>N</i>^1^,<i>O</i>^2^:<i>O</i>^3^]
Xu, Zhan-Lin; Li, Xiu-Ying; Che, Guang-Bo; Lu, Lu; Xu, Chun-Hui; Acta Crystallographica Section E 64 (2008) m1243–m1244; doi:10.1107/S1600536808027153

data_2219587
_publ_section_title
<i>catena</i>-Poly[[aqua(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine-\k^2^<i>N</i>^4^,<i>N</i>^5^)iron(II)]-\m-pyrazine-2,3-dicarboxylato-\k^3^<i>N</i>^1^,<i>O</i>^2^:<i>O</i>^3^]
_journal_coeditor_code           HB2771
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1243
_journal_page_last               m1244
_journal_paper_doi               10.1107/S1600536808027153
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C6 H2 N2 O4) (C18 H10 N4) (H2 O)]'
_chemical_formula_moiety         'C24 H14 Fe N6 O5'
_chemical_formula_sum            'C24 H14 Fe N6 O5'
_chemical_formula_weight         522.26
_chemical_name_systematic
;catena-Poly[[aqua(dipyrido[3,2-a:2',3'-c]phenazine-\k^2^N^4^,N^5^)iron(II)]-\m-
pyrazine-2,3-dicarboxylato-\k^3^N^1^,O^2^:O^3^]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.75(3)
_cell_angle_beta                 95.89(3)
_cell_angle_gamma                98.54(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7868(14)
_cell_length_b                   7.4586(15)
_cell_length_c                   20.548(4)
_cell_measurement_reflns_used    2687
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.99
_cell_volume                     1022.8(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10101
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+1.0171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                2914
_reflns_number_total             4633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2771.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2219587
_cod_database_fobs_code          2219587