#------------------------------------------------------------------------------
#$Date: 2019-11-23 18:01:44 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 234558 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/51/7125155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125155
loop_
_publ_author_name
'Lekin, Kristina'
'Ogata, Kazuma'
'Maclean, Adrian'
'Mailman, Aaron'
'Winter, Stephen M.'
'Assoud, Abdeljalil'
'Mito, Masaki'
'Tse, John S.'
'Desgreniers, Serge'
'Hirao, Naohisa'
'Dube, Paul A.'
'Oakley, Richard T.'
_publ_section_title
;
 Pushing TC to 27.5 K in a heavy atom radical ferromagnet.
;
_journal_issue                   96
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13877
_journal_page_last               13880
_journal_paper_doi               10.1039/c6cc07142b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C7 H5 I N3 Se4'
_chemical_formula_sum            'C7 H5 I N3 Se4'
_chemical_formula_weight         573.88
_chemical_melting_point_gt       400
_chemical_name_common            IBPSSEt
_chemical_name_systematic
;
8-iodo-4-ethyl-4H-bis[1,2,3]diselenazolo[4,5-b:5',4'-e]pyridin-2-yl
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4704(6)
_cell_length_b                   16.4704(6)
_cell_length_c                   4.2345(2)
_cell_measurement_reflns_used    680
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     1148.71(8)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'Omega scan'
_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  0.1333
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            21522
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.973
_diffrn_reflns_theta_min         4.462
_diffrn_standards_decay_%        0'
_diffrn_standards_interval_time  4.5
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.430
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.318
_exptl_crystal_description       needle
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.019
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+3.1755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1176
_reflns_number_total             1732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc07142b3.cif
_cod_data_source_block           1c_0GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1148.71(10)
_cod_database_code               7125155
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.927
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.08033(4) 0.41967(4) -0.1784(2) 0.0461(3) Uani 1 2 d S
Se1 Se 0.06605(5) 0.10138(5) 0.2652(2) 0.0311(2) Uani 1 1 d .
Se2 Se 0.02926(5) 0.22497(6) 0.0239(3) 0.0364(3) Uani 1 1 d .
N1 N 0.1627(4) 0.1381(4) 0.4070(17) 0.0288(17) Uani 1 1 d .
N2 N 0.2553(4) 0.2447(4) 0.440(2) 0.024(2) Uani 1 2 d S
C1 C 0.1825(5) 0.2125(5) 0.3311(18) 0.0234(18) Uani 1 1 d .
C2 C 0.1309(5) 0.2656(5) 0.1486(19) 0.0260(19) Uani 1 1 d .
C3 C 0.1580(5) 0.3420(5) 0.064(3) 0.031(3) Uani 1 2 d S
C4 C 0.3055(5) 0.1945(5) 0.651(3) 0.025(3) Uani 1 2 d S
H4A H 0.3365 0.2301 0.7844 0.030 Uiso 1 1 d R
C5 C 0.3624(5) 0.1376(5) 0.484(3) 0.039(3) Uani 1 2 d S
H5B H 0.3307 0.1023 0.3509 0.058 Uiso 1 1 d R
H5A H 0.3941 0.1060 0.6341 0.058 Uiso 1 2 d SR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Se1 Se2 94.7(2) . .
C2 Se2 Se1 87.5(2) . .
C1 N1 Se1 116.9(6) . .
C1 N2 C1 123.2(10) . 7
C1 N2 C4 118.2(5) . .
C1 N2 C4 118.2(5) 7 .
N1 C1 N2 119.4(7) . .
N1 C1 C2 123.5(8) . .
N2 C1 C2 117.1(8) . .
C3 C2 C1 120.0(8) . .
C3 C2 Se2 122.6(6) . .
C1 C2 Se2 117.4(6) . .
C2 C3 C2 121.4(11) 7 .
C2 C3 I1 119.3(5) 7 .
C2 C3 I1 119.3(5) . .
N2 C4 C5 114.5(10) . .
N2 C4 H4A 108.2 . .
C5 C4 H4A 109.0 . .
C4 C5 H5B 108.3 . .
C4 C5 H5A 111.2 . .
H5B C5 H5A 110.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C3 2.080(12) .
Se1 N1 1.805(7) .
Se1 Se2 2.3570(12) .
Se2 C2 1.878(8) .
N1 C1 1.308(10) .
N2 C1 1.391(9) .
N2 C1 1.391(9) 7
N2 C4 1.472(14) .
C1 C2 1.443(11) .
C2 C3 1.383(10) .
C3 C2 1.383(10) 7
C4 C5 1.502(16) .
C4 H4A 0.9600 .
C5 H5B 0.9649 .
C5 H5A 0.9726 .
