#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214582.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_7214582
loop_
_publ_author_name
'Lee, Lucia Myongwon'
'Elder, Philip J. W.'
'Dube, Paul A.'
'Greedan, John E.'
'Jenkins, Hilary A.'
'Britten, James F.'
'Vargas-Baca, Ignacio'
_publ_section_title
;
 The size of the metal ion controls the structures of the coordination
 polymers of benzo-2,1,3-selenadiazole
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7434
_journal_paper_doi               10.1039/c3ce40752g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C10 H16 Cl2 Fe N2 O2 S2 Se'
_chemical_formula_sum            'C10 H16 Cl2 Fe N2 O2 S2 Se'
_chemical_formula_weight         466.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4810(6)
_cell_length_b                   13.4884(9)
_cell_length_c                   14.3386(11)
_cell_measurement_reflns_used    598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.79
_cell_measurement_theta_min      27.76
_cell_volume                     1640.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2743
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.719
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.3824
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.098
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.475(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0366
_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/[σ²(Fo²)+(0.0131P)²+7.0859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2520
_reflns_number_total             2743
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40752g.txt
_cod_data_source_block           twin5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7214582
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+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
Se1 Se 0.94290(6) 0.61002(3) 0.23904(4) 0.01156(11) Uani 1 1 d .
N1 N 1.0898(5) 0.5152(3) 0.2500(3) 0.0110(8) Uani 1 1 d .
N2 N 1.0820(5) 0.7072(3) 0.2614(3) 0.0112(8) Uani 1 1 d .
Fe1 Fe 1.00885(8) 0.36063(5) 0.23780(5) 0.00876(13) Uani 1 1 d .
Cl2 Cl 1.19594(15) 0.30278(9) 0.35831(8) 0.0121(2) Uani 1 1 d .
Cl1 Cl 0.83167(15) 0.41705(9) 0.11318(9) 0.0140(2) Uani 1 1 d .
S2 S 0.80215(15) 0.33040(9) 0.42078(9) 0.0111(2) Uani 1 1 d .
S1 S 1.19977(16) 0.35466(10) 0.03881(9) 0.0149(2) Uani 1 1 d .
O3 O 0.8384(4) 0.3961(3) 0.3366(2) 0.0134(7) Uani 1 1 d .
O4 O 1.1890(5) 0.3287(3) 0.1427(3) 0.0141(7) Uani 1 1 d .
C5 C 1.2246(6) 0.6662(3) 0.2708(3) 0.0088(8) Uani 1 1 d .
C6 C 1.2303(6) 0.5593(3) 0.2632(4) 0.0109(9) Uani 1 1 d .
C7 C 1.3765(6) 0.5083(4) 0.2683(4) 0.0130(9) Uani 1 1 d .
H5 H 1.3807 0.4395 0.2650 0.016 Uiso 1 1 calc R
C10 C 1.3686(6) 0.7202(4) 0.2818(4) 0.0134(10) Uani 1 1 d .
H8 H 1.3680 0.7889 0.2862 0.016 Uiso 1 1 calc R
C1 C 0.6062(6) 0.3638(4) 0.4513(4) 0.0153(10) Uani 1 1 d .
H1C H 0.5987 0.4346 0.4566 0.023 Uiso 1 1 calc R
H1B H 0.5790 0.3338 0.5098 0.023 Uiso 1 1 calc R
H1A H 0.5349 0.3410 0.4039 0.023 Uiso 1 1 calc R
C8 C 1.5098(6) 0.5629(4) 0.2782(4) 0.0147(10) Uani 1 1 d .
H6 H 1.6065 0.5305 0.2803 0.018 Uiso 1 1 calc R
C9 C 1.5066(6) 0.6688(4) 0.2855(3) 0.0133(9) Uani 1 1 d .
H7 H 1.6008 0.7031 0.2930 0.016 Uiso 1 1 calc R
C3 C 1.3982(7) 0.3226(5) 0.0105(4) 0.0241(13) Uani 1 1 d .
H3C H 1.4687 0.3543 0.0535 0.036 Uiso 1 1 calc R
H3B H 1.4217 0.3442 -0.0518 0.036 Uiso 1 1 calc R
H3A H 1.4109 0.2520 0.0145 0.036 Uiso 1 1 calc R
C2 C 0.9018(6) 0.3855(4) 0.5169(4) 0.0171(10) Uani 1 1 d .
H2C H 1.0134 0.3766 0.5097 0.026 Uiso 1 1 calc R
H2B H 0.8677 0.3546 0.5737 0.026 Uiso 1 1 calc R
H2A H 0.8780 0.4551 0.5190 0.026 Uiso 1 1 calc R
C4 C 1.2181(7) 0.4862(4) 0.0336(4) 0.0184(11) Uani 1 1 d .
H4C H 1.1207 0.5162 0.0527 0.028 Uiso 1 1 calc R
H4B H 1.2420 0.5059 -0.0292 0.028 Uiso 1 1 calc R
H4A H 1.3013 0.5073 0.0743 0.028 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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 N2 92.81(17) . .
C6 N1 Se1 108.2(3) . .
C6 N1 Fe1 134.9(3) . .
Se1 N1 Fe1 116.9(2) . .
C5 N2 Se1 108.1(3) . .
C5 N2 Fe1 134.7(3) . 3_755
Se1 N2 Fe1 117.2(2) . 3_755
O3 Fe1 O4 177.03(17) . .
O3 Fe1 N1 86.82(15) . .
O4 Fe1 N1 91.08(15) . .
O3 Fe1 N2 88.26(15) . 3_745
O4 Fe1 N2 93.76(15) . 3_745
N1 Fe1 N2 174.66(17) . 3_745
O3 Fe1 Cl1 89.94(11) . .
O4 Fe1 Cl1 92.07(11) . .
N1 Fe1 Cl1 87.42(12) . .
N2 Fe1 Cl1 94.64(11) 3_745 .
O3 Fe1 Cl2 92.45(11) . .
O4 Fe1 Cl2 85.54(11) . .
N1 Fe1 Cl2 92.49(11) . .
N2 Fe1 Cl2 85.66(11) 3_745 .
Cl1 Fe1 Cl2 177.60(5) . .
O3 S2 C1 103.6(2) . .
O3 S2 C2 105.9(2) . .
C1 S2 C2 98.5(3) . .
O4 S1 C4 105.9(2) . .
O4 S1 C3 102.8(3) . .
C4 S1 C3 98.6(3) . .
S2 O3 Fe1 122.9(2) . .
S1 O4 Fe1 129.0(2) . .
N2 C5 C10 124.9(4) . .
N2 C5 C6 115.8(4) . .
C10 C5 C6 119.2(4) . .
N1 C6 C7 124.6(4) . .
N1 C6 C5 114.9(4) . .
C7 C6 C5 120.5(4) . .
C8 C7 C6 118.1(4) . .
C8 C7 H5 121.0 . .
C6 C7 H5 121.0 . .
C9 C10 C5 118.6(4) . .
C9 C10 H8 120.7 . .
C5 C10 H8 120.7 . .
S2 C1 H1C 109.5 . .
S2 C1 H1B 109.5 . .
H1C C1 H1B 109.5 . .
S2 C1 H1A 109.5 . .
H1C C1 H1A 109.5 . .
H1B C1 H1A 109.5 . .
C7 C8 C9 122.2(5) . .
C7 C8 H6 118.9 . .
C9 C8 H6 118.9 . .
C10 C9 C8 121.4(5) . .
C10 C9 H7 119.3 . .
C8 C9 H7 119.3 . .
S1 C3 H3C 109.5 . .
S1 C3 H3B 109.5 . .
H3C C3 H3B 109.5 . .
S1 C3 H3A 109.5 . .
H3C C3 H3A 109.5 . .
H3B C3 H3A 109.5 . .
S2 C2 H2C 109.5 . .
S2 C2 H2B 109.5 . .
H2C C2 H2B 109.5 . .
S2 C2 H2A 109.5 . .
H2C C2 H2A 109.5 . .
H2B C2 H2A 109.5 . .
S1 C4 H4C 109.5 . .
S1 C4 H4B 109.5 . .
H4C C4 H4B 109.5 . .
S1 C4 H4A 109.5 . .
H4C C4 H4A 109.5 . .
H4B C4 H4A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 N1 1.792(4) .
Se1 N2 1.793(4) .
N1 C6 1.345(6) .
N1 Fe1 2.202(4) .
N2 C5 1.337(6) .
N2 Fe1 2.208(4) 3_755
Fe1 O3 2.080(4) .
Fe1 O4 2.093(4) .
Fe1 N2 2.208(4) 3_745
Fe1 Cl1 2.4556(14) .
Fe1 Cl2 2.4724(14) .
S2 O3 1.529(4) .
S2 C1 1.777(5) .
S2 C2 1.779(5) .
S1 O4 1.532(4) .
S1 C4 1.782(5) .
S1 C3 1.784(6) .
C5 C10 1.431(7) .
C5 C6 1.447(6) .
C6 C7 1.419(7) .
C7 C8 1.357(7) .
C7 H5 0.9300 .
C10 C9 1.361(7) .
C10 H8 0.9300 .
C1 H1C 0.9600 .
C1 H1B 0.9600 .
C1 H1A 0.9600 .
C8 C9 1.431(7) .
C8 H6 0.9300 .
C9 H7 0.9300 .
C3 H3C 0.9600 .
C3 H3B 0.9600 .
C3 H3A 0.9600 .
C2 H2C 0.9600 .
C2 H2B 0.9600 .
C2 H2A 0.9600 .
C4 H4C 0.9600 .
C4 H4B 0.9600 .
C4 H4A 0.9600 .
