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_1559916
_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         'C16 H12 Fe N8'
_chemical_formula_sum            'C16 H12 Fe N8'
_chemical_formula_weight         372.19
_chemical_name_systematic
;
catena-poly[(5,5'-dimethyl-2,2'-
bipyridine)bis(dicyanamido)ion(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90.000
_cell_angle_beta                 96.413(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.427(5)
_cell_length_b                   16.682(5)
_cell_length_c                   13.601(5)
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.112
_cell_measurement_theta_min      2.870
_cell_volume                     1674.6(14)
_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  'SHELXL-2014 and PLATON'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick,2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9653
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.112
_diffrn_reflns_theta_min         2.870
_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    0.917
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.5429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1928
_reflns_number_total             2452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sf112cg_v02.cif
_cod_data_source_block           sf112cg
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559916