Bis(azido-κN 1)bis(2,2′-dipyridylamine-κ2 N 1,N 1′)iron(II) monohydrate
Setifi, Fatima; Setifi, Zouaoui; Reuter, Hans; Al-Douh, Mohammad Hadi; Addala, Abderezak; IUCrData 9 (2024) x241116–; doi:10.1107/S2414314624011167

data_1573264
_publ_section_title
;
 Bis(azido-\kN 1)bis(2,2&#x2032;-dipyridylamine-\k2 N 1,N
 1&#x2032;)iron(II) monohydrate
;
_journal_coeditor_code           WM4222
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x241116
_journal_paper_doi               10.1107/S2414314624011167
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Fe (N3)2 (C10 H9 N3)2], H2 O'
_chemical_formula_moiety         'C20 H18 Fe N12, H2 O'
_chemical_formula_sum            'C20 H20 Fe N12 O'
_chemical_formula_weight         500.33
_chemical_name_systematic
'Bis(azido-\k<i>N</i>^1^)bis(2,2'-dipyridylamine-\k^2^<i>N</i>^1^,<i>N</i>^1'^)iron(II) monohydrate'
_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
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                79.516(3)
_cell_angle_beta                 83.962(3)
_cell_angle_gamma                69.520(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7496(5)
_cell_length_b                   9.3778(6)
_cell_length_c                   16.6178(10)
_cell_measurement_reflns_used    2459
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.207
_cell_measurement_theta_min      2.681
_cell_volume                     1111.33(12)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX2 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick 2015a)
;
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            93449
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.442
_diffrn_reflns_theta_min         2.347
_exptl_absorpt_coefficient_mu    0.720
_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    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         10836
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0356P)^2^+0.3320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                7610
_reflns_number_total             10836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4222.cif
_cod_data_source_block           I
_cod_original_cell_volume        1111.34(12)
_cod_database_code               1573264
_shelx_hkl_checksum              39830
_shelx_res_checksum              98064