Bis(azido-κN)bis(quinolin-8-amine-κ2 N,N′)iron(II) monohydrate
Setifi, Fatima; Setifi, Zouaoui; Reuter, Hans; Al-Douh, Mohammad Hadi; Addala, Abderezak; IUCrData 10 (2025) x250235–; doi:10.1107/S2414314625002354

data_1574194
_publ_section_title
;
 Bis(azido-\kN)bis(quinolin-8-amine-\k2 N,N&#x2032;)iron(II) monohydrate
;
_journal_coeditor_code           ZL4079
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x250235
_journal_paper_doi               10.1107/S2414314625002354
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Fe (N3)2 (C9 H8 N2)2], H2 O'
_chemical_formula_moiety         'C18 H16 Fe N10, H2 O'
_chemical_formula_sum            'C18 H18 Fe N10 O'
_chemical_formula_weight         446.27
_chemical_name_systematic
;
Bis(azido-\k<i>N</i>)bis(quinolin-8-amine-\k^2^<i>N</i>,<i>N</i>')iron(II)
monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.5164(15)
_cell_length_b                   8.8531(5)
_cell_length_c                   13.5952(6)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.541
_cell_measurement_theta_min      2.432
_cell_volume                     3913.7(3)
_computing_cell_refinement
;
SAINT-Plus V8.40b (Bruker, 2019)
;
_computing_data_collection
;
APEX2 Ver. 2019.11-0. (Bruker, 2019)
;
_computing_data_reduction
;
SAINT-Plus V8.40b (Bruker, 2019)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006), Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20186
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.816
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                3470
_reflns_number_total             5690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4079.cif
_cod_data_source_block           I
_cod_database_code               1574194
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              81275
_shelx_res_checksum              56330