Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate: chiral hydrogen-bonded frameworks interpenetrate in three dimensions
Setifi, Zouaoui; Setifi, Fatima; Boughzala, Habib; Beghidja, Adel; Glidewell, Christopher; Acta Crystallographica Section C 70 (2014) 465–469; doi:10.1107/S2053229614008092

data_2019523
_publ_section_title
;
 Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide)
 dihydrate: chiral hydrogen-bonded frameworks interpenetrate in three
 dimensions
;
_journal_coeditor_code           YF3061
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              465
_journal_page_last               469
_journal_paper_doi               10.1107/S2053229614008092
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C10 H8 N2)3] (C9 H5 N4 O)2, 2H2 O'
_chemical_formula_moiety         'C30 H24 Fe N6 2+, 2(C9 H5 N4 O -), 2(H2 O)'
_chemical_formula_sum            'C48 H38 Fe N14 O4'
_chemical_formula_weight         930.77
_chemical_name_systematic
;
Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide)
dihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.080(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.273(4)
_cell_length_b                   12.4463(6)
_cell_length_c                   19.4907(16)
_cell_measurement_reflns_used    9124
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.82
_cell_measurement_theta_min      3.27
_cell_volume                     4524.3(10)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17754
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+3.4815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                4305
_reflns_number_total             5991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3061sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019523.cif.'
_cod_original_cell_volume        4524.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019523
_cod_database_fobs_code          2019523