Crystal structure of bis(azido-κ<i>N</i>)bis(quinolin-8-amine-κ^2^<i>N</i>,<i>N</i>')iron(II)
Setifi, Fatima; Moon, Dohyun; Koen, Robeyns; Setifi, Zouaoui; Lamsayah, Morad; Touzani, Rachid; Acta Crystallographica Section E 72 (2016) 1488–1491; doi:10.1107/S2056989016014808

data_2241862
_publ_section_title
;
 Crystal structure of
 bis(azido-\k<i>N</i>)bis(quinolin-8-amine-\k^2^<i>N</i>,<i>N</i>')iron(II)
;
_journal_coeditor_code           PJ2035
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1488
_journal_page_last               1491
_journal_paper_doi               10.1107/S2056989016014808
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Fe (N3) (C9 H8 N2)2]'
_chemical_formula_moiety         'C18 H16 Fe N10'
_chemical_formula_sum            'C18 H16 Fe N10'
_chemical_formula_weight         428.26
_chemical_name_systematic
;
Bis(azido-\k<i>N</i>)bis(quinolin-8-amine-\k^2^<i>N</i>,<i>N</i>')iron(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_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                   8.1798(8)
_cell_length_b                   15.8675(13)
_cell_length_c                   27.775(4)
_cell_measurement_reflns_used    1795
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.37
_cell_volume                     3605.0(7)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker--Nonius Kappa CCD with an APEXII detector'
_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  0.0921
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.890
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                2081
_reflns_number_total             4100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2035sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3605.0(6)
_cod_database_code               2241862
_cod_database_fobs_code          2241862
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.909
_shelx_hkl_checksum              3462
_shelx_res_checksum              24817