#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:44:41 +0100 (vie 25 de mar de 2016) $
#$Revision: 179861 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015792.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_7015792
loop_
_publ_author_name
'Kimani, Martin M.'
'Bayse, Craig A.'
'Brumaghim, Julia L.'
_publ_section_title
;
 Synthesis, characterization, and DFT studies of thione and selone
 Cu(I) complexes with variable coordination geometries.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3711
_journal_page_last               3723
_journal_paper_doi               10.1039/c1dt10104h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C10 H16 Cl Cu N4 Se2'
_chemical_formula_sum            'C10 H16 Cl Cu N4 Se2'
_chemical_formula_weight         449.18
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.794(3)
_cell_length_b                   7.0226(14)
_cell_length_c                   14.263(3)
_cell_measurement_reflns_used    10854
_cell_measurement_temperature    168(5)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.67
_cell_volume                     1530.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_diffrn_ambient_temperature      168(5)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku, AFC8S diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10854
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.67
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.345
_exptl_absorpt_correction_T_max  0.4797
_exptl_absorpt_correction_T_min  0.3476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0864P)²+11.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                2272
_reflns_number_total             2713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10104h.txt
_cod_data_source_block           Cu(dmise)2Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '168.15)' was changed to
'168(5)' - precision was estimated.

'_diffrn_ambient_temperature'
value '168.15)' was changed to '168(5)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1530.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7015792
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.86216(5) 0.21544(13) 0.78363(6) 0.0390(3) Uani 1 1 d . . .
Se2 Se 0.63267(5) 0.40018(12) 0.63407(6) 0.0367(3) Uani 1 1 d . . .
Cu1 Cu 0.74637(6) 0.42788(15) 0.77602(7) 0.0345(3) Uani 1 1 d . . .
Cl1 Cl 0.73414(12) 0.6313(3) 0.89265(14) 0.0353(5) Uani 1 1 d . . .
C3 C 0.5213(6) 0.9241(13) 0.6211(6) 0.0365(18) Uani 1 1 d . . .
H3A H 0.5216 1.0561 0.6160 0.044 Uiso 1 1 calc R . .
C1 C 0.5656(5) 0.6193(12) 0.6323(6) 0.0321(16) Uani 1 1 d . . .
N1 N 0.5927(4) 0.8035(9) 0.6289(5) 0.0324(14) Uani 1 1 d . . .
C4 C 0.4527(6) 0.8154(13) 0.6224(6) 0.0379(18) Uani 1 1 d . . .
H4A H 0.3962 0.8581 0.6186 0.045 Uiso 1 1 calc R . .
N2 N 0.4802(4) 0.6257(10) 0.6304(5) 0.0327(14) Uani 1 1 d . . .
C2 C 0.6815(6) 0.8610(13) 0.6321(7) 0.041(2) Uani 1 1 d . . .
H2A H 0.7119 0.7570 0.6115 0.062 Uiso 1 1 calc R . .
H2B H 0.7111 0.8962 0.6972 0.062 Uiso 1 1 calc R . .
H2C H 0.6804 0.9678 0.5898 0.062 Uiso 1 1 calc R . .
C5 C 0.4233(6) 0.4671(14) 0.6318(6) 0.043(2) Uani 1 1 d . . .
H5A H 0.4550 0.3695 0.6734 0.065 Uiso 1 1 calc R . .
H5B H 0.4023 0.4178 0.5673 0.065 Uiso 1 1 calc R . .
H5C H 0.3747 0.5081 0.6557 0.065 Uiso 1 1 calc R . .
N3 N 0.9007(4) 0.2032(9) 0.9930(5) 0.0312(14) Uani 1 1 d . . .
N4 N 1.0140(4) 0.2670(9) 0.9406(5) 0.0321(14) Uani 1 1 d . . .
C7 C 0.8115(5) 0.1509(13) 0.9953(7) 0.0389(19) Uani 1 1 d . . .
H7A H 0.7909 0.0497 0.9500 0.058 Uiso 1 1 calc R . .
H7B H 0.7737 0.2594 0.9782 0.058 Uiso 1 1 calc R . .
H7C H 0.8112 0.1092 1.0594 0.058 Uiso 1 1 calc R . .
C6 C 0.9286(5) 0.2298(11) 0.9115(6) 0.0326(17) Uani 1 1 d . . .
C8 C 1.0719(6) 0.3008(13) 0.8771(7) 0.044(2) Uani 1 1 d . . .
H8A H 1.0499 0.4055 0.8347 0.065 Uiso 1 1 calc R . .
H8B H 1.0742 0.1886 0.8394 0.065 Uiso 1 1 calc R . .
H8C H 1.1295 0.3304 0.9156 0.065 Uiso 1 1 calc R . .
C10 C 1.0418(6) 0.2585(12) 1.0423(6) 0.0357(17) Uani 1 1 d . . .
H10A H 1.0983 0.2773 1.0805 0.043 Uiso 1 1 calc R . .
C9 C 0.9721(5) 0.2187(13) 1.0723(6) 0.0370(19) Uani 1 1 d . . .
H9A H 0.9707 0.2033 1.1366 0.044 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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
C6 Se1 Cu1 104.5(2) . . ?
C1 Se2 Cu1 104.6(2) . . ?
Cl1 Cu1 Se1 125.84(7) . . ?
Cl1 Cu1 Se2 120.16(7) . . ?
Se1 Cu1 Se2 113.89(5) . . ?
C4 C3 N1 107.2(8) . . ?
C4 C3 H3A 126.4 . . ?
N1 C3 H3A 126.4 . . ?
N2 C1 N1 106.8(7) . . ?
N2 C1 Se2 126.3(6) . . ?
N1 C1 Se2 126.8(6) . . ?
C1 N1 C3 108.9(7) . . ?
C1 N1 C2 124.8(7) . . ?
C3 N1 C2 126.3(7) . . ?
C3 C4 N2 108.1(7) . . ?
C3 C4 H4A 125.9 . . ?
N2 C4 H4A 125.9 . . ?
C1 N2 C4 108.9(7) . . ?
C1 N2 C5 127.1(7) . . ?
C4 N2 C5 123.9(7) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 N3 C9 108.4(6) . . ?
C6 N3 C7 125.2(7) . . ?
C9 N3 C7 126.2(7) . . ?
C6 N4 C10 110.0(7) . . ?
C6 N4 C8 125.6(7) . . ?
C10 N4 C8 124.4(7) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C6 N3 106.4(7) . . ?
N4 C6 Se1 126.2(6) . . ?
N3 C6 Se1 127.4(6) . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 N4 106.0(7) . . ?
C9 C10 H10A 127.0 . . ?
N4 C10 H10A 127.0 . . ?
C10 C9 N3 109.2(7) . . ?
C10 C9 H9A 125.4 . . ?
N3 C9 H9A 125.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C6 1.862(8) . ?
Se1 Cu1 2.3413(13) . ?
Se2 C1 1.865(8) . ?
Se2 Cu1 2.3505(15) . ?
Cu1 Cl1 2.238(2) . ?
C3 C4 1.329(13) . ?
C3 N1 1.392(11) . ?
C3 H3A 0.9300 . ?
C1 N2 1.343(10) . ?
C1 N1 1.367(10) . ?
N1 C2 1.449(10) . ?
C4 N2 1.397(11) . ?
C4 H4A 0.9300 . ?
N2 C5 1.434(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N3 C6 1.356(10) . ?
N3 C9 1.384(11) . ?
N3 C7 1.466(10) . ?
N4 C6 1.333(11) . ?
N4 C10 1.407(10) . ?
N4 C8 1.459(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C9 1.308(12) . ?
C10 H10A 0.9300 . ?
C9 H9A 0.9300 . ?
