#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214581.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_7214581
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_sum            'C10 H16 Cl2 Co N2 O2 S2 Se'
_chemical_formula_weight         469.16
_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                   8.5078(8)
_cell_length_b                   13.3811(12)
_cell_length_c                   14.3894(13)
_cell_measurement_reflns_used    6035
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.83
_cell_measurement_theta_min      2.78
_cell_volume                     1638.1(3)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21854
_diffrn_reflns_theta_full        32.84
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_correction_T_min  0.2168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0089P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                5458
_reflns_number_total             6035
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40752g.txt
_cod_data_source_block           llco_0m
_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               7214581
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
Co1 Co 0.49292(2) 1.137559(13) 0.760099(16) 0.00822(4) Uani 1 1 d
Se1 Se 0.558168(18) 0.888543(10) 0.758390(12) 0.01134(4) Uani 1 1 d
Cl1 Cl 0.66543(5) 1.08242(3) 0.88317(3) 0.01332(8) Uani 1 1 d
Cl2 Cl 0.30956(5) 1.19448(3) 0.64129(3) 0.01135(7) Uani 1 1 d
S1 S 0.69831(5) 1.16793(3) 0.57910(3) 0.01082(8) Uani 1 1 d
S2 S 0.30365(5) 1.14522(3) 0.95883(3) 0.01441(8) Uani 1 1 d
O1 O 0.66126(14) 1.09933(7) 0.66195(8) 0.0125(2) Uani 1 1 d
O2 O 0.31435(15) 1.17254(7) 0.85590(8) 0.0128(2) Uani 1 1 d
N1 N 0.41116(14) 0.98375(8) 0.74857(10) 0.0104(3) Uani 1 1 d
N2 N 0.41885(14) 0.79080(8) 0.73874(10) 0.0097(3) Uani 1 1 d
C1 C 0.27174(17) 0.94001(9) 0.73573(11) 0.0087(3) Uani 1 1 d
C2 C 0.27578(17) 0.83145(10) 0.73024(11) 0.0089(3) Uani 1 1 d
C3 C 0.12499(19) 0.99100(10) 0.73230(12) 0.0121(3) Uani 1 1 d
H3 H 0.122(2) 1.0654(11) 0.7369(12) 0.012(4) Uiso 1 1 d
C4 C 0.1321(2) 0.77745(11) 0.71956(12) 0.0117(3) Uani 1 1 d
H4 H 0.136(2) 0.7062(13) 0.7121(13) 0.017(5) Uiso 1 1 d
C5 C -0.0090(2) 0.93624(11) 0.72298(12) 0.0140(3) Uani 1 1 d
H5 H -0.1070(19) 0.9697(11) 0.7193(12) 0.006(4) Uiso 1 1 d
C6 C -0.0048(2) 0.82905(11) 0.71646(12) 0.0136(3) Uani 1 1 d
H6A H -0.106(2) 0.7940(13) 0.7097(14) 0.023(5) Uiso 1 1 d
C7 C 0.8948(2) 1.13444(12) 0.54866(13) 0.0146(3) Uani 1 1 d
H7C H 0.918(2) 1.1663(13) 0.4925(13) 0.013(5) Uiso 1 1 d
H7B H 0.897(2) 1.0605(14) 0.5434(14) 0.029(6) Uiso 1 1 d
H7A H 0.961(3) 1.1546(14) 0.5950(16) 0.030(6) Uiso 1 1 d
C8 C 0.6000(2) 1.11388(13) 0.48183(12) 0.0153(3) Uani 1 1 d
H8C H 0.633(2) 1.0404(12) 0.4798(12) 0.008(4) Uiso 1 1 d
H8B H 0.492(2) 1.1242(13) 0.4929(15) 0.025(6) Uiso 1 1 d
H8A H 0.631(2) 1.1519(13) 0.4276(14) 0.025(5) Uiso 1 1 d
C9 C 0.2813(2) 1.01234(13) 0.96449(14) 0.0183(4) Uani 1 1 d
H9C H 0.192(2) 0.9919(12) 0.9270(14) 0.021(5) Uiso 1 1 d
H9B H 0.381(3) 0.9852(14) 0.9483(16) 0.036(6) Uiso 1 1 d
H9A H 0.265(3) 0.9952(14) 1.0299(15) 0.031(6) Uiso 1 1 d
C10 C 0.1063(2) 1.17815(15) 0.98831(15) 0.0223(4) Uani 1 1 d
H10C H 0.103(2) 1.2490(16) 0.9904(16) 0.028(6) Uiso 1 1 d
H10B H 0.085(3) 1.1503(14) 1.0534(16) 0.037(6) Uiso 1 1 d
H10A H 0.035(3) 1.1459(13) 0.9401(15) 0.026(6) Uiso 1 1 d
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'
Co Co 0.3494 0.9721 '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
O1 Co1 O2 177.29(5) . .
O1 Co1 N1 86.31(4) . .
O2 Co1 N1 91.69(5) . .
O1 Co1 N2 89.97(5) . 3_656
O2 Co1 N2 91.96(4) . 3_656
N1 Co1 N2 175.82(6) . 3_656
O1 Co1 Cl1 90.25(3) . .
O2 Co1 Cl1 91.51(4) . .
N1 Co1 Cl1 87.78(4) . .
N2 Co1 Cl1 94.15(4) 3_656 .
O1 Co1 Cl2 92.37(4) . .
O2 Co1 Cl2 85.86(3) . .
N1 Co1 Cl2 92.14(4) . .
N2 Co1 Cl2 86.10(4) 3_656 .
Cl1 Co1 Cl2 177.368(17) . .
N2 Se1 N1 92.57(5) . .
O1 S1 C8 105.68(8) . .
O1 S1 C7 103.44(7) . .
C8 S1 C7 98.33(9) . .
O2 S2 C10 103.12(9) . .
O2 S2 C9 106.74(8) . .
C10 S2 C9 97.71(10) . .
S1 O1 Co1 121.47(6) . .
S2 O2 Co1 128.66(7) . .
C1 N1 Se1 108.63(9) . .
C1 N1 Co1 135.08(9) . .
Se1 N1 Co1 116.29(6) . .
C2 N2 Se1 108.67(9) . .
C2 N2 Co1 134.00(9) . 3_646
Se1 N2 Co1 117.25(6) . 3_646
N1 C1 C3 125.01(12) . .
N1 C1 C2 115.09(13) . .
C3 C1 C2 119.82(13) . .
N2 C2 C4 125.62(12) . .
N2 C2 C1 114.96(13) . .
C4 C2 C1 119.39(13) . .
C5 C3 C1 118.67(13) . .
C5 C3 H3 121.6(10) . .
C1 C3 H3 119.7(10) . .
C6 C4 C2 118.79(13) . .
C6 C4 H4 122.4(11) . .
C2 C4 H4 118.8(11) . .
C3 C5 C6 121.49(16) . .
C3 C5 H5 119.2(10) . .
C6 C5 H5 119.3(10) . .
C4 C6 C5 121.84(16) . .
C4 C6 H6A 120.7(11) . .
C5 C6 H6A 117.5(11) . .
S1 C7 H7C 107.2(12) . .
S1 C7 H7B 106.8(12) . .
H7C C7 H7B 112.6(16) . .
S1 C7 H7A 109.1(14) . .
H7C C7 H7A 111.4(17) . .
H7B C7 H7A 109.6(17) . .
S1 C8 H8C 106.6(10) . .
S1 C8 H8B 105.4(13) . .
H8C C8 H8B 114.2(15) . .
S1 C8 H8A 107.1(12) . .
H8C C8 H8A 114.1(14) . .
H8B C8 H8A 108.8(17) . .
S2 C9 H9C 109.8(10) . .
S2 C9 H9B 105.8(12) . .
H9C C9 H9B 117.0(17) . .
S2 C9 H9A 107.0(12) . .
H9C C9 H9A 111.0(18) . .
H9B C9 H9A 105.7(18) . .
S2 C10 H10C 106.2(13) . .
S2 C10 H10B 107.2(13) . .
H10C C10 H10B 109.2(18) . .
S2 C10 H10A 107.0(12) . .
H10C C10 H10A 115.4(17) . .
H10B C10 H10A 111.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0754(12) .
Co1 O2 2.1042(12) .
Co1 N1 2.1788(11) .
Co1 N2 2.1837(11) 3_656
Co1 Cl1 2.4155(5) .
Co1 Cl2 2.4365(5) .
Se1 N2 1.7876(12) .
Se1 N1 1.7909(11) .
S1 O1 1.5373(12) .
S1 C8 1.7837(18) .
S1 C7 1.7850(18) .
S2 O2 1.5283(12) .
S2 C10 1.787(2) .
S2 C9 1.7900(18) .
N1 C1 1.3355(18) .
N2 C2 1.3388(18) .
N2 Co1 2.1837(11) 3_646
C1 C3 1.424(2) .
C1 C2 1.4553(18) .
C2 C4 1.428(2) .
C3 C5 1.362(2) .
C3 H3 0.997(15) .
C4 C6 1.355(2) .
C4 H4 0.961(17) .
C5 C6 1.438(2) .
C5 H5 0.948(16) .
C6 H6A 0.982(19) .
C7 H7C 0.934(19) .
C7 H7B 0.993(18) .
C7 H7A 0.92(2) .
C8 H8C 1.022(16) .
C8 H8B 0.95(2) .
C8 H8A 0.97(2) .
C9 H9C 0.97(2) .
C9 H9B 0.95(2) .
C9 H9A 0.98(2) .
C10 H10C 0.95(2) .
C10 H10B 1.02(2) .
C10 H10A 1.02(2) .
