#------------------------------------------------------------------------------
#$Date: 2017-07-29 08:50:41 +0300 (Sat, 29 Jul 2017) $
#$Revision: 199401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/81/2108135.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108135
loop_
_publ_author_name
'Chuang, Yu-Chun'
'Sheu, Chou-Fu'
'Lee, Gene-Hsiang'
'Chen, Yu-Sheng'
'Wang, Yu'
_publ_section_title
;
 Charge density studies of 3d metal (Ni/Cu) complexes with a
 non-innocent ligand
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              634
_journal_page_last               642
_journal_paper_doi               10.1107/S2052520617007119
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C18 H12 Cu N6 S4'
_chemical_formula_weight         504.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.334(4)
_cell_angle_beta                 95.223(4)
_cell_angle_gamma                108.563(4)
_cell_formula_units_Z            1
_cell_length_a                   7.5458(3)
_cell_length_b                   9.0111(7)
_cell_length_c                   9.2574(3)
_cell_measurement_reflns_used    15123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.99
_cell_measurement_theta_min      2.52
_cell_volume                     520.01(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15123
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.7194
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             255
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         15123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0283P)²+0.0689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                13925
_reflns_number_total             15123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lc5076sup1.cif
_cod_data_source_block           CCDC_1525431
_cod_original_cell_volume        520.01(5)
_cod_database_code               2108135
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cu Cu1 0.5000 1.0000 0.5000 0.009600(10) Uani d S 1 2
S S1 0.172576(14) 0.892888(15) 0.419114(13) 0.01361(2) Uani d . 1 1
S S2 0.485502(15) 0.914568(16) 0.698811(14) 0.01464(2) Uani d . 1 1
N N1 -0.26008(5) 0.61894(6) 0.49164(5) 0.01815(6) Uani d . 1 1
N N2 0.13349(8) 0.69076(8) 0.86499(7) 0.02447(8) Uani d . 1 1
N N3 0.62647(6) 0.64016(5) 0.80570(5) 0.01629(5) Uani d . 1 1
C C1 0.10528(5) 0.79684(5) 0.54262(4) 0.01159(4) Uani d . 1 1
C C2 0.23749(5) 0.80869(5) 0.66343(5) 0.01212(4) Uani d . 1 1
C C3 -0.09672(5) 0.70110(5) 0.51590(5) 0.01350(4) Uani d . 1 1
C C4 0.17607(6) 0.73972(6) 0.77115(6) 0.01590(5) Uani d . 1 1
C C5 0.67251(8) 0.77338(6) 0.96161(6) 0.01912(7) Uani d . 1 1
C C6 0.74637(8) 0.75487(6) 1.09197(6) 0.01948(7) Uani d . 1 1
C C7 0.77132(7) 0.59832(6) 1.05847(5) 0.01630(5) Uani d . 1 1
C C8 0.72136(7) 0.46287(6) 0.89608(5) 0.01623(5) Uani d . 1 1
C C9 0.64875(7) 0.48710(6) 0.76925(5) 0.01690(6) Uani d . 1 1
H H3 0.5803(19) 0.6538(17) 0.7229(17) 0.032(3) Uiso d . 1 1
H H5 0.657(2) 0.8757(19) 0.9779(18) 0.042(4) Uiso d . 1 1
H H6 0.785(2) 0.8507(17) 1.2045(16) 0.032(3) Uiso d . 1 1
H H7 0.8229(19) 0.5892(16) 1.1457(16) 0.028(3) Uiso d . 1 1
H H8 0.7358(18) 0.3498(16) 0.8643(15) 0.024(3) Uiso d . 1 1
H H9 0.6146(19) 0.4108(17) 0.6622(16) 0.031(3) Uiso d . 1 1
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'
S S 0.1246 0.1234 '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'
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
S1 Cu1 S1 . 2_676 180.0
S1 Cu1 S2 . 2_676 89.067(5)
S1 Cu1 S2 2_676 2_676 90.933(5)
S1 Cu1 S2 . . 90.933(5)
S1 Cu1 S2 2_676 . 89.067(5)
S2 Cu1 S2 2_676 . 180.000(5)
C1 S1 Cu1 . . 102.019(13)
C2 S2 Cu1 . . 101.667(13)
C9 N3 C5 . . 122.97(4)
C2 C1 C3 . . 119.38(3)
C2 C1 S1 . . 122.70(3)
C3 C1 S1 . . 117.92(3)
C1 C2 C4 . . 121.06(3)
C1 C2 S2 . . 122.46(3)
C4 C2 S2 . . 116.44(3)
N1 C3 C1 . . 178.07(5)
N2 C4 C2 . . 176.67(6)
N3 C5 C6 . . 119.49(4)
C5 C6 C7 . . 118.96(4)
C8 C7 C6 . . 120.12(4)
C9 C8 C7 . . 119.07(4)
N3 C9 C8 . . 119.38(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 S1 . 2.26338(16)
Cu1 S1 2_676 2.26338(16)
Cu1 S2 2_676 2.27762(12)
Cu1 S2 . 2.27762(13)
S1 C1 . 1.7283(4)
S2 C2 . 1.7332(4)
N1 C3 . 1.1594(5)
N2 C4 . 1.1580(6)
N3 C9 . 1.3432(6)
N3 C5 . 1.3436(6)
C1 C2 . 1.3727(5)
C1 C3 . 1.4284(5)
C2 C4 . 1.4236(5)
C5 C6 . 1.3797(6)
C6 C7 . 1.3882(6)
C7 C8 . 1.3875(6)
C8 C9 . 1.3801(6)

_cod_database_fobs_code 2108135
