#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512631.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_1512631
loop_
_publ_author_name
'Jaspreet S. Dhau'
'Amritpal Singh'
'Avtar Singh'
'Balwinder S. Sooch'
'Paula Brandao'
'Vitor Felix'
_publ_section_title
;
 Synthesis, characterization and X-ray structure of 3,4-lutidinyl-,
 3-/4-picolyl- and pyridylselenium compounds
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              335
_journal_page_last               344
_journal_paper_doi               10.1016/j.ica.2012.03.043
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C7 H9 N Se2'
_chemical_formula_weight         265.07
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.321(3)
_cell_length_b                   5.3769(17)
_cell_length_c                   15.617(4)
_cell_measurement_temperature    150(2)
_cell_volume                     866.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi 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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10286
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.37
_diffrn_standards_interval_count 0.5
_diffrn_standards_interval_time  15
_exptl_absorpt_coefficient_mu    8.458
_exptl_absorpt_correction_T_max  0.5510
_exptl_absorpt_correction_T_min  0.1858
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0212P)²+0.4357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                2201
_reflns_number_total             2360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-335-344-4.cif
_cod_data_source_block           compound_7d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+0.4357P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0212P)^2^+0.4357P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1512631
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_calc_flag
_atom_site_refinement_flags
Se21 Se 0.10101(3) 0.14091(6) 0.665248(16) 0.03286(8) Uani 1 d .
Se61 Se 0.11535(3) -0.03467(5) 0.311919(14) 0.02626(7) Uani 1 d .
N1 N 0.08650(19) 0.0260(4) 0.48972(12) 0.0191(4) Uani 1 d .
C2 C 0.0374(2) -0.0313(5) 0.56658(14) 0.0205(5) Uani 1 d .
C3 C -0.0555(2) -0.2137(5) 0.57934(17) 0.0254(5) Uani 1 d .
H3 H -0.0902 -0.2445 0.6347 0.030 Uiso 1 calc R
C4 C -0.0959(3) -0.3487(6) 0.50950(17) 0.0292(6) Uani 1 d .
H4 H -0.1583 -0.4772 0.5163 0.035 Uiso 1 calc R
C5 C -0.0456(3) -0.2972(5) 0.42926(17) 0.0255(5) Uani 1 d .
H5 H -0.0718 -0.3889 0.3802 0.031 Uiso 1 calc R
C6 C 0.0452(2) -0.1049(5) 0.42313(15) 0.0192(5) Uani 1 d .
C22 C 0.2155(3) 0.3780(6) 0.61066(19) 0.0341(6) Uani 1 d .
H22A H 0.3035 0.3101 0.6088 0.041 Uiso 1 calc R
H22B H 0.2155 0.5337 0.6433 0.041 Uiso 1 calc R
H22C H 0.1853 0.4104 0.5522 0.041 Uiso 1 calc R
C62 C 0.2097(3) 0.2678(5) 0.33744(19) 0.0300(6) Uani 1 d .
H62A H 0.2006 0.3073 0.3984 0.036 Uiso 1 calc R
H62B H 0.1748 0.4048 0.3031 0.036 Uiso 1 calc R
H62C H 0.3016 0.2443 0.3237 0.036 Uiso 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se21 0.03495(15) 0.04521(16) 0.01843(12) -0.00599(11) 0.00074(11) -0.00902(14)
Se61 0.03264(13) 0.03008(12) 0.01606(11) 0.00187(9) 0.00121(10) -0.00481(12)
N1 0.0151(9) 0.0229(9) 0.0192(8) 0.0024(8) -0.0012(7) 0.0022(8)
C2 0.0161(10) 0.0266(11) 0.0188(10) -0.0011(10) -0.0009(8) 0.0017(10)
C3 0.0201(12) 0.0344(14) 0.0217(12) 0.0033(10) 0.0045(10) -0.0012(11)
C4 0.0212(13) 0.0340(14) 0.0324(13) 0.0038(11) 0.0033(10) -0.0083(13)
C5 0.0209(12) 0.0303(14) 0.0253(12) -0.0035(10) -0.0028(10) -0.0061(10)
C6 0.0143(10) 0.0254(12) 0.0178(10) 0.0023(9) 0.0012(8) 0.0033(9)
C22 0.0333(15) 0.0344(15) 0.0346(15) -0.0071(13) -0.0002(12) -0.0061(12)
C62 0.0340(14) 0.0233(12) 0.0327(14) 0.0037(11) 0.0086(12) -0.0039(11)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 Se21 C22 99.98(12)
C6 Se61 C62 99.71(11)
C6 N1 C2 117.3(2)
N1 C2 C3 123.6(2)
N1 C2 Se21 118.72(18)
C3 C2 Se21 117.64(18)
C4 C3 C2 118.0(2)
C4 C3 H3 121.0
C2 C3 H3 121.0
C3 C4 C5 119.9(3)
C3 C4 H4 120.1
C5 C4 H4 120.1
C4 C5 C6 117.5(2)
C4 C5 H5 121.3
C6 C5 H5 121.3
N1 C6 C5 123.6(2)
N1 C6 Se61 118.96(17)
C5 C6 Se61 117.40(18)
Se21 C22 H22A 109.5
Se21 C22 H22B 109.5
H22A C22 H22B 109.5
Se21 C22 H22C 109.5
H22A C22 H22C 109.5
H22B C22 H22C 109.5
Se61 C62 H62A 109.5
Se61 C62 H62B 109.5
H62A C62 H62B 109.5
Se61 C62 H62C 109.5
H62A C62 H62C 109.5
H62B C62 H62C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Se21 C2 1.914(2)
Se21 C22 1.936(3)
Se61 C6 1.919(2)
Se61 C62 1.937(3)
N1 C6 1.326(3)
N1 C2 1.339(3)
C2 C3 1.386(4)
C3 C4 1.375(4)
C3 H3 0.9500
C4 C5 1.385(4)
C4 H4 0.9500
C5 C6 1.399(3)
C5 H5 0.9500
C22 H22A 0.9800
C22 H22B 0.9800
C22 H22C 0.9800
C62 H62A 0.9800
C62 H62B 0.9800
C62 H62C 0.9800
