Racemic <i>cis</i>-bis-[bis-(pyrimidin-2-yl)amine-κ<i>N</i>]bis(dicyanamido-κ<i>N</i><sup>1</sup>)iron(II) dihydrate: synthesis, crystal structure and Hirshfeld surface analysis.
Saadallah, Yaakoub; Setifi, Zouaoui; Jelsch, Christian; Setifi, Fatima; Al-Douh, Mohammed Hadi; Satour, Achouak; Glidewell, Christopher; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 936–941; doi:10.1107/S2056989023008186

data_2312386
_publ_section_title
;
 Racemic
 <i>cis</i>-bis-[bis-(pyrimidin-2-yl)amine-&#x3ba;<i>N</i>]bis(dicyanamido-&#x3ba;<i>N</i><sup>1</sup>)iron(II)
 dihydrate: synthesis, crystal structure and Hirshfeld surface analysis.
;
_journal_coeditor_code           HB8076
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              936
_journal_page_last               941
_journal_paper_doi               10.1107/S2056989023008186
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Fe (C2 N3)2 (C8 H7 N5)2], 2H2 O'
_chemical_formula_moiety         'C20 H14 Fe N16, 2(H2 O)'
_chemical_formula_sum            'C20 H18 Fe N16 O2'
_chemical_formula_weight         570.35
_chemical_name_systematic
'<i>cis</i>-Bis[bis(pyrimidin-2-yl)amine-\k<i>N</i>]bis(dicyanamido-\k<i>N</i>^1^)iron(II) dihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                105.254(4)
_cell_angle_beta                 92.903(3)
_cell_angle_gamma                90.356(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1960(7)
_cell_length_b                   10.4671(11)
_cell_length_c                   14.7926(14)
_cell_measurement_reflns_used    6057
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.353
_cell_measurement_theta_min      2.489
_cell_volume                     1222.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Rigaku Oxford Diffraction SuperNova,
single source at offset/far, Eos
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6056
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         2.489
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6056
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+5.9338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                5802
_reflns_number_total             6056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8076sup1.cif
_cod_data_source_block           I
_cod_database_code               2312386
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.906
_shelx_hkl_checksum              74562
_shelx_res_checksum              79390
_shelxl_version_number           2.014
_cod_database_fobs_code 2312386