The first Fe(II) complex bearing end-to-end dicyanamide as a double bridging ligand: Crystallography study and Hirshfeld surface analysis; completed with a CSD survey
Setifi, Zouaoui; Geiger, David; Jelsch, Christian; Maris, Thierry; Glidewell, Christopher; Mirzaei, Masoud; Arefian, Mina; Setifi, Fatima; Journal of Molecular Structure 1173 (2018) 697–706; doi:10.1016/j.molstruc.2018.07.049

data_1559915
_publ_section_title
;
 The first Fe(II) complex bearing end-to-end dicyanamide as a double
 bridging ligand: Crystallography study and Hirshfeld surface analysis;
 completed with a CSD survey
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              697
_journal_page_last               706
_journal_paper_doi               10.1016/j.molstruc.2018.07.049
_journal_volume                  1173
_journal_year                    2018
_chemical_formula_moiety         '2(C14 H8 Fe N8), 0.4815(C10 H8 N2), C2 H6 O'
_chemical_formula_sum            'C34.82 H25.85 Fe2 N16.96 O'
_chemical_formula_weight         809.54
_chemical_name_systematic
;
catena-[bis(\m-4,4'-bipyridine)-tetrakis(\m-dicyanamido)-di-iron 
4,4'-bipyridine ethanol solvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.379(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.908(9)
_cell_length_b                   14.944(8)
_cell_length_c                   12.194(6)
_cell_measurement_reflns_used    3796
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.370
_cell_measurement_theta_min      2.369
_cell_volume                     3627(3)
_computing_cell_refinement       'APEXII (Bruker, 2008)'
_computing_data_collection       'APEXII (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2014 and PLATON'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15510
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.404
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       plate
_exptl_crystal_F_000             1654
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3794
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0554P)^2^+3.1655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2246
_reflns_number_total             3794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            scanacg_v02.cif
_cod_data_source_block           scanacg
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1559915