#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:30:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/77/7057776.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_7057776
loop_
_publ_author_name
'Cargnelutti, Roberta'
'Delgado, Cássia P.'
'Cervo, Rodrigo'
'Tirloni, Bárbara'
'Burrow, Robert A.'
'Lang, Ernesto S.'
_publ_section_title
;
 Synthesis and structural chemistry of CoII, CuII, CuI and PdII complexes
 containing a flexible monoselenoether ligand
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17185
_journal_paper_doi               10.1039/C8NJ03621G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C22 H20 Cl4 Cu2 N4 Se2'
_chemical_formula_sum            'C22 H20 Cl4 Cu2 N4 Se2'
_chemical_formula_weight         767.22
_chemical_melting_point          414.6(5)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-09-12 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.009(2)
_cell_angle_beta                 106.819(2)
_cell_angle_gamma                112.097(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7590(5)
_cell_length_b                   8.3854(6)
_cell_length_c                   11.2192(8)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    294.(2)
_cell_measurement_theta_max      30.5558
_cell_measurement_theta_min      2.6400
_cell_volume                     642.49(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  vim
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       '0.5 ° ω & φ scans'
_diffrn_radiation_monochromator
'Incoatec Montel two dimensional X ray optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54520
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'microfocus X ray tube'
_diffrn_source_type              'Incoatex I\mS High Brilliance'
_exptl_absorpt_coefficient_mu    4.924
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (version 2016/2; Bruker, 2016) was used to perform the multi--scan
absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0282P)²+0.7664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3169
_reflns_number_total             3929
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj03621g2.cif
_cod_data_source_block           compound_2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '414.15-415.15 K' was changed to
'414.6(5)' - the average value was taken and precision was estimated.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057773--7057780.cif.
;
_cod_database_code               7057776
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.53650(5) 0.52425(4) 0.24104(3) 0.03013(10) Uani d . . . 1.0 . .
Cl Cl1 0.78945(11) 0.72203(10) 0.39166(7) 0.04224(17) Uani d . . . 1.0 . .
Cl Cl2 0.30439(11) 0.34392(10) 0.07048(7) 0.04055(16) Uani d . . . 1.0 . .
N N1 0.6824(3) 0.3690(3) 0.2618(2) 0.0322(5) Uani d . . D 1.0 . .
C C1 0.6661(4) 0.2541(3) 0.3456(3) 0.0323(5) Uani d . . D 1.0 . .
Se Se1 0.49286(5) 0.24761(6) 0.43784(4) 0.03455(12) Uani d . P D 0.8336(14) A 1
C C11A 0.548(3) 0.257(3) 0.435(2) 0.03455(12) Uani d . P D 0.1664(14) A 2
H H11A 0.497796 0.1438 0.462666 0.041 Uiso calc U P R 0.1664(14) A 2
H H11B 0.437723 0.285998 0.391849 0.041 Uiso calc U P R 0.1664(14) A 2
C C5 0.7998(5) 0.3784(4) 0.1924(3) 0.0404(6) Uani d . . D 1.0 . .
H H5 0.810003 0.4567 0.133505 0.049 Uiso calc U . R 1.0 . .
C C2 0.7641(5) 0.1446(4) 0.3609(3) 0.0412(6) Uani d . . . 1.0 . .
H H2 0.748641 0.064457 0.418316 0.049 Uiso calc U . R 1.0 . .
C C3 0.8861(5) 0.1561(5) 0.2894(3) 0.0474(8) Uani d . . . 1.0 . .
H H3 0.953986 0.083785 0.298235 0.057 Uiso calc U . R 1.0 . .
C C4 0.9056(5) 0.2758(5) 0.2053(3) 0.0469(8) Uani d . . . 1.0 . .
H H4 0.989025 0.287376 0.157754 0.056 Uiso calc U . R 1.0 . .
N N2 0.3973(3) 0.6858(3) 0.2196(2) 0.0318(5) Uani d . . D 1.0 . .
C C6 0.2988(4) 0.7071(3) 0.2944(3) 0.0328(5) Uani d . . D 1.0 . .
Se Se1A 0.2633(6) 0.5536(4) 0.4071(4) 0.0325(7) Uani d U P D 0.1664(14) A 2
C C11 0.2994(12) 0.6096(7) 0.4086(8) 0.0360(15) Uani d U P D 0.8336(14) A 1
H H11C 0.319461 0.505079 0.393061 0.043 Uiso calc U P R 0.8336(14) A 1
H H11D 0.172853 0.575135 0.421973 0.043 Uiso calc U P R 0.8336(14) A 1
C C10 0.4084(5) 0.7804(4) 0.1231(3) 0.0405(6) Uani d . . D 1.0 . .
H H10 0.477713 0.766112 0.071589 0.049 Uiso calc U . R 1.0 . .
C C7 0.2028(5) 0.8198(4) 0.2712(3) 0.0436(7) Uani d . . . 1.0 . .
H H7 0.131386 0.830587 0.322292 0.052 Uiso calc U . R 1.0 . .
C C8 0.2144(5) 0.9151(4) 0.1720(3) 0.0446(7) Uani d . . . 1.0 . .
H H8 0.1506 0.990763 0.155216 0.054 Uiso calc U . R 1.0 . .
C C9 0.3209(5) 0.8976(4) 0.0978(3) 0.0444(7) Uani d . . . 1.0 . .
H H9 0.333764 0.963603 0.031834 0.053 Uiso calc U . R 1.0 . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cu1 N2 . . 178.28(9)
N1 Cu1 Cl1 . . 89.67(7)
N2 Cu1 Cl1 . . 89.25(7)
N1 Cu1 Cl2 . . 90.08(7)
N2 Cu1 Cl2 . . 90.80(7)
Cl1 Cu1 Cl2 . . 171.96(3)
C5 N1 C1 . . 118.7(3)
C5 N1 Cu1 . . 120.3(2)
C1 N1 Cu1 . . 120.95(18)
N1 C1 C2 . . 122.0(3)
N1 C1 C11A . . 118.4(11)
C2 C1 C11A . . 119.4(11)
N1 C1 Se1 . . 115.7(2)
C2 C1 Se1 . . 122.3(2)
C1 Se1 C11 . 2_666 95.7(3)
C1 C11A Se1A . 2_666 108.6(11)
C1 C11A H11A . . 110.0
Se1A C11A H11A 2_666 . 110.0
C1 C11A H11B . . 110.0
Se1A C11A H11B 2_666 . 110.0
H11A C11A H11B . . 108.4
N1 C5 C4 . . 122.2(3)
N1 C5 H5 . . 118.9
C4 C5 H5 . . 118.9
C1 C2 C3 . . 118.9(3)
C1 C2 H2 . . 120.6
C3 C2 H2 . . 120.6
C4 C3 C2 . . 119.1(3)
C4 C3 H3 . . 120.4
C2 C3 H3 . . 120.4
C3 C4 C5 . . 119.0(3)
C3 C4 H4 . . 120.5
C5 C4 H4 . . 120.5
C6 N2 C10 . . 118.9(2)
C6 N2 Cu1 . . 124.98(19)
C10 N2 Cu1 . . 116.11(19)
N2 C6 C7 . . 121.2(3)
N2 C6 C11 . . 118.5(4)
C7 C6 C11 . . 120.3(4)
N2 C6 Se1A . . 115.3(2)
C7 C6 Se1A . . 122.6(3)
C6 Se1A C11A . 2_666 94.0(7)
C6 C11 Se1 . 2_666 112.0(3)
C6 C11 H11C . . 109.2
Se1 C11 H11C 2_666 . 109.2
C6 C11 H11D . . 109.2
Se1 C11 H11D 2_666 . 109.2
H11C C11 H11D . . 107.9
N2 C10 C9 . . 122.4(3)
N2 C10 H10 . . 118.8
C9 C10 H10 . . 118.8
C8 C7 C6 . . 119.4(3)
C8 C7 H7 . . 120.3
C6 C7 H7 . . 120.3
C9 C8 C7 . . 119.4(3)
C9 C8 H8 . . 120.3
C7 C8 H8 . . 120.3
C8 C9 C10 . . 118.7(3)
C8 C9 H9 . . 120.7
C10 C9 H9 . . 120.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1 . 1.996(2)
Cu1 N2 . 2.003(2)
Cu1 Cl1 . 2.2559(8)
Cu1 Cl2 . 2.2688(8)
N1 C5 . 1.342(4)
N1 C1 . 1.344(4)
C1 C2 . 1.378(4)
C1 C11A . 1.549(15)
C1 Se1 . 1.905(3)
Se1 C11 2_666 1.985(7)
C11A Se1A 2_666 2.13(2)
C11A H11A . 0.97
C11A H11B . 0.97
C5 C4 . 1.377(5)
C5 H5 . 0.93
C2 C3 . 1.386(4)
C2 H2 . 0.93
C3 C4 . 1.375(5)
C3 H3 . 0.93
C4 H4 . 0.93
N2 C6 . 1.339(3)
N2 C10 . 1.347(4)
C6 C7 . 1.390(4)
C6 C11 . 1.520(8)
C6 Se1A . 1.807(4)
C11 H11C . 0.97
C11 H11D . 0.97
C10 C9 . 1.378(4)
C10 H10 . 0.93
C7 C8 . 1.375(5)
C7 H7 . 0.93
C8 C9 . 1.374(5)
C8 H8 . 0.93
C9 H9 . 0.93
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
C5 N1 C1 C2 . -0.8(4)
Cu1 N1 C1 C2 . 179.5(2)
C5 N1 C1 C11A . 173.7(10)
Cu1 N1 C1 C11A . -6.0(10)
C5 N1 C1 Se1 . -179.0(2)
Cu1 N1 C1 Se1 . 1.3(3)
N1 C1 C11A Se1A 2_666 -84.9(13)
C2 C1 C11A Se1A 2_666 89.8(13)
C1 N1 C5 C4 . -0.8(4)
Cu1 N1 C5 C4 . 178.9(2)
N1 C1 C2 C3 . 1.3(4)
C11A C1 C2 C3 . -173.2(10)
Se1 C1 C2 C3 . 179.3(2)
C1 C2 C3 C4 . -0.1(5)
C2 C3 C4 C5 . -1.5(5)
N1 C5 C4 C3 . 2.0(5)
C10 N2 C6 C7 . 2.4(4)
Cu1 N2 C6 C7 . -178.7(2)
C10 N2 C6 C11 . -175.6(4)
Cu1 N2 C6 C11 . 3.3(4)
C10 N2 C6 Se1A . 171.7(3)
Cu1 N2 C6 Se1A . -9.4(3)
N2 C6 Se1A C11A 2_666 111.8(6)
C7 C6 Se1A C11A 2_666 -79.0(6)
N2 C6 C11 Se1 2_666 94.7(5)
C7 C6 C11 Se1 2_666 -83.3(5)
C6 N2 C10 C9 . -0.5(5)
Cu1 N2 C10 C9 . -179.5(3)
N2 C6 C7 C8 . -2.1(5)
C11 C6 C7 C8 . 175.9(4)
Se1A C6 C7 C8 . -170.6(3)
C6 C7 C8 C9 . -0.2(5)
C7 C8 C9 C10 . 2.0(5)
N2 C10 C9 C8 . -1.7(5)
