#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214580.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_7214580
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 N2 Ni O2 S2 Se'
_chemical_formula_sum            'C10 H16 Cl2 N2 Ni O2 S2 Se'
_chemical_formula_weight         468.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_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                   8.5377(11)
_cell_length_b                   13.1086(17)
_cell_length_c                   14.4617(18)
_cell_measurement_reflns_used    753
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      2.82
_cell_volume                     1618.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WINGX (Farrugia, 1999)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.934
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14668
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.98
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    4.036
_exptl_absorpt_correction_T_max  0.7938
_exptl_absorpt_correction_T_min  0.3773
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0290
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                5264
_reflns_number_total             6049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40752g.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7214580
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 0.06068(2) 0.888802(14) 0.751766(17) 0.01137(5) Uani 1 1 d .
Ni1 Ni -0.00659(3) 1.137631(17) 0.75848(2) 0.00770(6) Uani 1 1 d .
Cl1 Cl -0.18364(7) 1.19458(4) 0.64008(4) 0.01082(10) Uani 1 1 d .
Cl2 Cl 0.16125(7) 1.08157(4) 0.88001(4) 0.01219(11) Uani 1 1 d .
O3 O -0.1877(2) 1.17111(10) 0.85035(10) 0.0116(3) Uani 1 1 d .
O5 O 0.1643(2) 1.09919(10) 0.66368(10) 0.0114(3) Uani 1 1 d .
N8 N -0.0867(2) 0.98535(11) 0.74409(13) 0.0095(3) Uani 1 1 d .
N10 N -0.0790(2) 0.78896(12) 0.73565(12) 0.0091(4) Uani 1 1 d .
C18 C -0.2258(3) 0.94066(14) 0.73439(14) 0.0090(4) Uani 1 1 d .
C19 C -0.2217(3) 0.83007(14) 0.72934(13) 0.0082(4) Uani 1 1 d .
C20 C -0.3721(3) 0.99296(14) 0.73259(15) 0.0118(4) Uani 1 1 d .
H20 H -0.3760 1.0638 0.7357 0.014 Uiso 1 1 calc R
C28 C -0.5013(3) 0.82765(16) 0.72031(15) 0.0136(4) Uani 1 1 d .
H28 H -0.5951 0.7919 0.7156 0.016 Uiso 1 1 calc R
C29 C -0.3647(3) 0.77529(15) 0.72141(15) 0.0112(4) Uani 1 1 d .
H29 H -0.3644 0.7045 0.7170 0.013 Uiso 1 1 calc R
C30 C -0.5051(3) 0.93753(15) 0.72626(15) 0.0135(4) Uani 1 1 d .
H30 H -0.6012 0.9709 0.7257 0.016 Uiso 1 1 calc R
S2 S 0.19998(7) 1.16781(4) 0.58038(4) 0.01007(11) Uani 1 1 d .
S1 S -0.19215(8) 1.14589(4) 0.95362(4) 0.01371(11) Uani 1 1 d .
C43 C 0.1028(3) 1.11140(17) 0.48441(16) 0.0156(5) Uani 1 1 d .
H43A H 0.1322 1.0409 0.4798 0.023 Uiso 1 1 calc R
H43B H 0.1323 1.1464 0.4288 0.023 Uiso 1 1 calc R
H43C H -0.0084 1.1165 0.4929 0.023 Uiso 1 1 calc R
C42 C 0.3955(3) 1.13455(16) 0.55055(16) 0.0146(5) Uani 1 1 d .
H42A H 0.4656 1.1585 0.5977 0.022 Uiso 1 1 calc R
H42B H 0.4224 1.1655 0.4925 0.022 Uiso 1 1 calc R
H42C H 0.4039 1.0617 0.5454 0.022 Uiso 1 1 calc R
C41 C -0.3859(3) 1.18114(18) 0.98528(18) 0.0221(6) Uani 1 1 d .
H41A H -0.3944 1.2542 0.9861 0.033 Uiso 1 1 calc R
H41B H -0.4092 1.1547 1.0456 0.033 Uiso 1 1 calc R
H41C H -0.4586 1.1537 0.9412 0.033 Uiso 1 1 calc R
C50 C -0.2151(3) 1.01133(15) 0.96207(17) 0.0175(5) Uani 1 1 d .
H50A H -0.3018 0.9901 0.9244 0.026 Uiso 1 1 calc R
H50B H -0.2346 0.9930 1.0253 0.026 Uiso 1 1 calc R
H50C H -0.1213 0.9783 0.9410 0.026 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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'
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
N10 Se1 N8 92.33(8) . .
O5 Ni1 O3 176.84(7) . .
O5 Ni1 N10 90.66(6) . 3_556
O3 Ni1 N10 91.89(6) . 3_556
O5 Ni1 N8 86.17(6) . .
O3 Ni1 N8 91.23(6) . .
N10 Ni1 N8 176.43(7) 3_556 .
O5 Ni1 Cl2 89.40(5) . .
O3 Ni1 Cl2 92.34(5) . .
N10 Ni1 Cl2 92.98(5) 3_556 .
N8 Ni1 Cl2 88.63(5) . .
O5 Ni1 Cl1 92.71(5) . .
O3 Ni1 Cl1 85.54(5) . .
N10 Ni1 Cl1 87.39(5) 3_556 .
N8 Ni1 Cl1 91.12(5) . .
Cl2 Ni1 Cl1 177.86(2) . .
S1 O3 Ni1 126.51(10) . .
S2 O5 Ni1 121.24(9) . .
C18 N8 Se1 108.83(12) . .
C18 N8 Ni1 135.42(13) . .
Se1 N8 Ni1 115.66(9) . .
C19 N10 Se1 108.81(12) . .
C19 N10 Ni1 134.11(13) . 3_546
Se1 N10 Ni1 116.84(9) . 3_546
N8 C18 C20 124.88(17) . .
N8 C18 C19 115.03(19) . .
C20 C18 C19 120.0(2) . .
N10 C19 C29 125.84(17) . .
N10 C19 C18 114.92(19) . .
C29 C19 C18 119.2(2) . .
C30 C20 C18 118.63(18) . .
C30 C20 H20 120.7 . .
C18 C20 H20 120.7 . .
C29 C28 C30 121.7(2) . .
C29 C28 H28 119.2 . .
C30 C28 H28 119.2 . .
C28 C29 C19 119.01(18) . .
C28 C29 H29 120.5 . .
C19 C29 H29 120.5 . .
C20 C30 C28 121.4(2) . .
C20 C30 H30 119.3 . .
C28 C30 H30 119.3 . .
O5 S2 C43 106.05(10) . .
O5 S2 C42 103.47(10) . .
C43 S2 C42 98.42(11) . .
O3 S1 C41 102.62(11) . .
O3 S1 C50 106.50(10) . .
C41 S1 C50 97.90(12) . .
S2 C43 H43A 109.5 . .
S2 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
S2 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
S2 C42 H42A 109.5 . .
S2 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
S2 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
S1 C41 H41A 109.5 . .
S1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
S1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
S1 C50 H50A 109.5 . .
S1 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
S1 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 N10 1.7857(17) .
Se1 N8 1.7883(16) .
Ni1 O5 2.0646(16) .
Ni1 O3 2.0853(17) .
Ni1 N10 2.1157(16) 3_556
Ni1 N8 2.1204(16) .
Ni1 Cl2 2.3839(6) .
Ni1 Cl1 2.4028(7) .
O3 S1 1.5300(16) .
O5 S2 1.5341(15) .
N8 C18 1.332(3) .
N10 C19 1.336(3) .
N10 Ni1 2.1157(16) 3_546
C18 C20 1.425(3) .
C18 C19 1.452(2) .
C19 C29 1.421(3) .
C20 C30 1.351(3) .
C20 H20 0.9300 .
C28 C29 1.353(3) .
C28 C30 1.443(3) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
S2 C43 1.778(2) .
S2 C42 1.778(2) .
S1 C41 1.777(3) .
S1 C50 1.779(2) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
