#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511476.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_4511476
loop_
_publ_author_name
'Ren, X. M.'
'Ni, Z. P.'
'Noro, S.'
'Akutagawa, T.'
'Nishihara, S.'
'Nakamura, T.'
'Sui, Y. X.'
'Song, Y.'
_publ_section_title
;
 Diversities of Coordination Geometry at Cu2+Center in the
 Bis(maleonitriledithiolato)cuprate Complexes:  Syntheses, Magnetic
 Properties, X-ray Crystal Structural Analyses, and DFT Calculations
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2530
_journal_paper_doi               10.1021/cg0602966
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C32 H22 Cu F2 N6 S4'
_chemical_formula_weight         720.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 106.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.846(7)
_cell_length_b                   12.157(5)
_cell_length_c                   10.303(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1659.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13957
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.953
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             734
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0072(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0270
_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)+(0.0393P)²+0.6760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                1751
_reflns_number_total             1979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0602966si20060520_102312.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4511476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
Cu1 Cu -0.5000 0.5000 -0.5000 0.03847(13) Uani 1 4 d S
S1 S -0.52374(3) 0.63350(3) -0.35697(4) 0.04960(14) Uani 1 1 d .
F1 F -0.15332(19) 0.5000 -0.6243(2) 0.1214(9) Uani 1 2 d S
N1 N -0.64194(15) 0.66016(15) -0.07953(19) 0.0794(5) Uani 1 1 d .
N2 N -0.19213(13) 0.5000 -0.03249(17) 0.0463(4) Uani 1 2 d S
C1 C -0.60849(13) 0.61367(14) -0.15279(17) 0.0540(4) Uani 1 1 d .
C2 C -0.56797(11) 0.55596(13) -0.24563(14) 0.0427(3) Uani 1 1 d .
C3 C -0.0290(2) 0.5000 0.1878(3) 0.0882(12) Uani 1 2 d S
H3A H 0.0270 0.5000 0.2641 0.106 Uiso 1 2 calc SR
C4 C -0.06977(17) 0.4037(2) 0.1322(2) 0.0810(7) Uani 1 1 d .
H4A H -0.0418 0.3372 0.1693 0.097 Uiso 1 1 calc R
C5 C -0.15226(15) 0.40564(15) 0.02128(19) 0.0608(4) Uani 1 1 d .
H5A H -0.1810 0.3398 -0.0172 0.073 Uiso 1 1 calc R
C6 C -0.28064(19) 0.5000 -0.1567(2) 0.0758(9) Uani 1 2 d S
H6A H -0.3212 0.5640 -0.1564 0.091 Uiso 1 1 d R
C7 C -0.24631(17) 0.5000 -0.2832(2) 0.0615(7) Uani 1 2 d S
C8 C -0.23036(18) 0.5965(2) -0.3407(2) 0.0805(6) Uani 1 1 d .
H8A H -0.2412 0.6628 -0.3020 0.097 Uiso 1 1 calc R
C9 C -0.19818(19) 0.5976(2) -0.4563(2) 0.0862(7) Uani 1 1 d .
H9A H -0.1869 0.6636 -0.4953 0.103 Uiso 1 1 calc R
C10 C -0.1837(2) 0.5000 -0.5103(3) 0.0755(9) Uani 1 2 d S
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'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Cu1 S1 90.80(3) . 6_565
S1 Cu1 S1 180.00(2) . 5_464
S1 Cu1 S1 89.20(3) 6_565 5_464
S1 Cu1 S1 89.20(3) . 2_454
S1 Cu1 S1 180.0 6_565 2_454
S1 Cu1 S1 90.80(3) 5_464 2_454
C2 S1 Cu1 100.73(6) . .
C5 N2 C5 120.3(2) 6_565 .
C5 N2 C6 119.85(11) 6_565 .
C5 N2 C6 119.85(11) . .
N1 C1 C2 179.2(2) . .
C2 C2 C1 119.47(9) 6_565 .
C2 C2 S1 123.05(5) 6_565 .
C1 C2 S1 117.46(12) . .
C4 C3 C4 119.9(3) . 6_565
C4 C3 H3A 120.1 . .
C4 C3 H3A 120.1 6_565 .
C3 C4 C5 119.1(2) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
N2 C5 C4 120.83(19) . .
N2 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
N2 C6 C7 110.71(19) . .
N2 C6 H6A 109.5 . .
C7 C6 H6A 109.5 . .
C8 C7 C8 119.1(3) 6_565 .
C8 C7 C6 120.46(13) 6_565 .
C8 C7 C6 120.46(13) . .
C7 C8 C9 121.0(2) . .
C7 C8 H8A 119.5 . .
C9 C8 H8A 119.5 . .
C10 C9 C8 117.9(2) . .
C10 C9 H9A 121.0 . .
C8 C9 H9A 121.0 . .
C9 C10 C9 123.0(3) . 6_565
C9 C10 F1 118.50(14) . .
C9 C10 F1 118.50(14) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.2793(7) .
Cu1 S1 2.2793(7) 6_565
Cu1 S1 2.2793(7) 5_464
Cu1 S1 2.2793(7) 2_454
S1 C2 1.7285(15) .
F1 C10 1.358(3) .
N1 C1 1.143(2) .
N2 C5 1.323(2) 6_565
N2 C5 1.323(2) .
N2 C6 1.493(3) .
C1 C2 1.426(2) .
C2 C2 1.361(3) 6_565
C3 C4 1.352(3) .
C3 C4 1.352(3) 6_565
C3 H3A 0.9300 .
C4 C5 1.361(3) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.511(3) .
C6 H6A 0.9599 .
C7 C8 1.362(3) 6_565
C7 C8 1.362(3) .
C8 C9 1.387(3) .
C8 H8A 0.9300 .
C9 C10 1.351(3) .
C9 H9A 0.9300 .
C10 C9 1.351(3) 6_565
