Diazidobis(1,10-phenanthroline)iron(II)
Zhi-Xin Miao; Min Shao; Hong-Jiang Liu; Ming-Xing Li; Acta Crystallographica Section E 62 (2006) m2170–m2172; doi:10.1107/S1600536806029679

data_2210050
_publ_section_title
;
 Diazidobis(1,10-phenanthroline)iron(II)
;
_journal_coeditor_code           AT2068
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2170
_journal_page_last               m2172
_journal_paper_doi               10.1107/S1600536806029679
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (N3)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C24 H16 Fe N10'
_chemical_formula_sum            'C24 H16 Fe N10'
_chemical_formula_weight         500.32
_chemical_name_systematic
;
Diazidobis(1,10-phenanthroline)iron(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.3440(10)
_cell_angle_beta                 81.8440(10)
_cell_angle_gamma                73.4510(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1824(2)
_cell_length_b                   11.1341(2)
_cell_length_c                   12.6788(2)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.825
_cell_measurement_theta_min      2.610
_cell_volume                     1092.56(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.8114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+0.6391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                3348
_reflns_number_total             3845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2068.cif
_cod_data_source_block           I
_cod_database_code               2210050