<i>trans</i>-Diazidobis[1,2-bis(diethylphosphino)ethane-<i>P</i>,<i>P</i>']iron(II)
Field, L. D.; George, A. V.; Pike, S. R.; Buys, I. E.; Hambley, T. W.; Acta Crystallographica Section C 52 (1996) 2164–2166; doi:10.1107/S0108270195008882

data_2005428
_publ_section_title
<i>trans</i>-Diazidobis[1,2-bis(diethylphosphino)ethane-<i>P</i>,<i>P</i>']iron(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2164
_journal_page_last               2166
_journal_paper_doi               10.1107/S0108270195008882
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe (N3)2 (C10 H24 P2)2]'
_chemical_formula_sum            'C20 H48 Fe N6 P4'
_chemical_formula_weight         552.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'TEXSAN (Molecular Structure Corporation, 1993)'
_cell_angle_alpha                90
_cell_angle_beta                 99.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.897(2)
_cell_length_b                   13.746(2)
_cell_length_c                   10.436(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1399.0(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2740
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '13% decrease'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   'analytical (De Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            blue/green
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.4
_refine_ls_goodness_of_fit_obs   2.26
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1906
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1906
_reflns_number_total             2675
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ta1025.cif
_cod_data_source_block           ta1025a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02

 Marking atoms "C(5)", "C(6)" and "C(5')", "C(6')" as belonging to disorder
 sites 1 and 2 respectively with the occupancy of 0.5 after consulting the
 original publication.

 Antanas Vaitkus,
 2017-08-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1399.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005428