#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/61/7036198.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_7036198
loop_
_publ_author_name
'Kimani, Martin M.'
'Watts, David'
'Graham, Leigh A.'
'Rabinovich, Daniel'
'Yap, Glenn P. A.'
'Brumaghim, Julia L.'
_publ_section_title
;
 Dinuclear copper(i) complexes with N-heterocyclic thione and selone
 ligands: synthesis, characterization, and electrochemical studies.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16313
_journal_page_last               16324
_journal_paper_doi               10.1039/c5dt02232k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C28 H40 B2 Cu2 F8 N12 S6'
_chemical_formula_weight         1037.78
_chemical_name_systematic        '[(BmmMe)Cu(μ-dmit)]n(BF4)n'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2015-06-08 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4763(19)
_cell_length_b                   27.970(6)
_cell_length_c                   7.8016(16)
_cell_measurement_reflns_used    16881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.18
_cell_volume                     2037.1(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku, AFC8S diffractometer'
_diffrn_measurement_method       dtprofit.ref
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            16881
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1056
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0440
_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)+(0.0466P)²+1.3907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                3308
_reflns_number_total             4096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02232k2.cif
_cod_data_source_block           dmisecumbit
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036192--7036198.cif.
;
_cod_original_cell_volume        2037.1(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7036198
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
Cu1 Cu 0.31862(4) 0.286754(14) 0.02787(6) 0.02538(13) Uani 1 1 d .
S3 S 0.14615(9) 0.34324(3) -0.08523(11) 0.02356(18) Uani 1 1 d .
S1 S 0.29324(9) 0.27544(3) 0.32196(11) 0.0266(2) Uani 1 1 d .
S2 S 0.56089(9) 0.30357(3) 0.00784(13) 0.0289(2) Uani 1 1 d .
N4 N 0.4755(3) 0.39754(10) -0.0134(4) 0.0223(6) Uani 1 1 d .
N6 N 0.0452(3) 0.42267(10) 0.0548(4) 0.0243(6) Uani 1 1 d .
N2 N 0.0040(3) 0.29738(9) 0.2731(4) 0.0233(6) Uani 1 1 d .
N1 N 0.1388(3) 0.34767(10) 0.4365(4) 0.0259(6) Uani 1 1 d .
N5 N 0.2751(3) 0.41505(9) 0.1290(4) 0.0227(6) Uani 1 1 d .
N3 N 0.5838(3) 0.37576(10) -0.2219(4) 0.0263(6) Uani 1 1 d .
C14 C 0.1569(3) 0.39400(11) 0.0348(4) 0.0211(6) Uani 1 1 d .
C6 C 0.5405(3) 0.35970(12) -0.0758(4) 0.0234(7) Uani 1 1 d .
C1 C 0.1419(4) 0.30711(12) 0.3434(4) 0.0235(7) Uani 1 1 d .
C4 C -0.0846(4) 0.33202(12) 0.3224(5) 0.0279(7) Uani 1 1 d .
H4A H -0.1837 0.3335 0.2908 0.033 Uiso 1 1 calc R
C7 C 0.6529(4) 0.34613(15) -0.3384(5) 0.0374(9) Uani 1 1 d .
H7A H 0.7415 0.3338 -0.2758 0.056 Uiso 1 1 calc R
H7B H 0.6717 0.3651 -0.4345 0.056 Uiso 1 1 calc R
H7C H 0.5909 0.3200 -0.3812 0.056 Uiso 1 1 calc R
C8 C 0.5445(4) 0.42321(12) -0.2505(5) 0.0286(7) Uani 1 1 d .
H8A H 0.5615 0.4421 -0.3429 0.034 Uiso 1 1 calc R
C3 C -0.0013(4) 0.36305(14) 0.4242(5) 0.0315(8) Uani 1 1 d .
H3A H -0.0320 0.3900 0.4770 0.038 Uiso 1 1 calc R
C11 C 0.2351(4) 0.45588(12) 0.2109(5) 0.0282(7) Uani 1 1 d .
H11A H 0.2958 0.4762 0.2837 0.034 Uiso 1 1 calc R
C12 C 0.0936(4) 0.46040(12) 0.1657(5) 0.0300(8) Uani 1 1 d .
H12A H 0.0374 0.4844 0.2017 0.036 Uiso 1 1 calc R
C5 C -0.0421(4) 0.25729(13) 0.1578(5) 0.0312(8) Uani 1 1 d .
H5A H 0.0098 0.2576 0.0624 0.047 Uiso 1 1 calc R
H5B H -0.1428 0.2600 0.1139 0.047 Uiso 1 1 calc R
H5C H -0.0236 0.2279 0.2210 0.047 Uiso 1 1 calc R
C10 C 0.4203(3) 0.39675(12) 0.1502(4) 0.0231(7) Uani 1 1 d .
H10A H 0.4221 0.3642 0.1934 0.028 Uiso 1 1 calc R
H10B H 0.4819 0.4159 0.2359 0.028 Uiso 1 1 calc R
C9 C 0.4776(4) 0.43686(11) -0.1209(4) 0.0251(7) Uani 1 1 d .
H9A H 0.4398 0.4669 -0.1059 0.030 Uiso 1 1 calc R
C13 C -0.1013(4) 0.41462(13) -0.0312(5) 0.0316(8) Uani 1 1 d .
H13A H -0.1293 0.3825 -0.0091 0.047 Uiso 1 1 calc R
H13B H -0.1079 0.4193 -0.1542 0.047 Uiso 1 1 calc R
H13C H -0.1637 0.4368 0.0130 0.047 Uiso 1 1 calc R
C2 C 0.2647(4) 0.37057(14) 0.5369(5) 0.0341(8) Uani 1 1 d .
H2A H 0.3396 0.3719 0.4684 0.051 Uiso 1 1 calc R
H2B H 0.2969 0.3524 0.6408 0.051 Uiso 1 1 calc R
H2C H 0.2405 0.4024 0.5677 0.051 Uiso 1 1 calc R
F2 F 0.3932(2) 0.51797(8) 0.5985(3) 0.0387(5) Uani 1 1 d .
F3 F 0.1716(3) 0.53957(9) 0.4604(3) 0.0483(6) Uani 1 1 d .
F4 F 0.2712(2) 0.57767(9) 0.7038(3) 0.0504(7) Uani 1 1 d .
F1 F 0.1979(3) 0.50091(11) 0.7201(4) 0.0632(8) Uani 1 1 d .
B1 B 0.2568(4) 0.53337(15) 0.6199(5) 0.0291(8) Uani 1 1 d .
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'
B B 0.0013 0.0007 '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
S3 Cu1 S1 105.05(4) . 4_565
S3 Cu1 S1 105.99(4) . .
S1 Cu1 S1 123.18(2) 4_565 .
S3 Cu1 S2 117.58(3) . .
S1 Cu1 S2 95.06(4) 4_565 .
S1 Cu1 S2 110.51(5) . .
C14 S3 Cu1 112.73(12) . .
C1 S1 Cu1 107.69(11) . 4_566
C1 S1 Cu1 104.53(11) . .
Cu1 S1 Cu1 138.14(4) 4_566 .
C6 S2 Cu1 99.25(11) . .
C6 N4 C9 110.3(3) . .
C6 N4 C10 123.7(3) . .
C9 N4 C10 125.9(3) . .
C14 N6 C12 109.8(3) . .
C14 N6 C13 123.9(3) . .
C12 N6 C13 126.2(3) . .
C1 N2 C4 109.7(3) . .
C1 N2 C5 124.8(3) . .
C4 N2 C5 125.5(3) . .
C1 N1 C3 109.5(3) . .
C1 N1 C2 124.5(3) . .
C3 N1 C2 126.0(3) . .
C14 N5 C11 109.8(3) . .
C14 N5 C10 125.8(3) . .
C11 N5 C10 124.4(3) . .
C6 N3 C8 110.0(3) . .
C6 N3 C7 124.6(3) . .
C8 N3 C7 125.3(3) . .
N6 C14 N5 105.5(3) . .
N6 C14 S3 125.7(3) . .
N5 C14 S3 128.8(2) . .
N3 C6 N4 105.4(3) . .
N3 C6 S2 126.8(3) . .
N4 C6 S2 127.7(3) . .
N1 C1 N2 106.1(3) . .
N1 C1 S1 125.6(3) . .
N2 C1 S1 128.3(3) . .
C3 C4 N2 107.2(3) . .
C3 C4 H4A 126.4 . .
N2 C4 H4A 126.4 . .
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 . .
C9 C8 N3 107.5(3) . .
C9 C8 H8A 126.3 . .
N3 C8 H8A 126.3 . .
C4 C3 N1 107.5(3) . .
C4 C3 H3A 126.3 . .
N1 C3 H3A 126.3 . .
C12 C11 N5 107.3(3) . .
C12 C11 H11A 126.4 . .
N5 C11 H11A 126.4 . .
C11 C12 N6 107.6(3) . .
C11 C12 H12A 126.2 . .
N6 C12 H12A 126.2 . .
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 . .
N5 C10 N4 111.7(3) . .
N5 C10 H10A 109.3 . .
N4 C10 H10A 109.3 . .
N5 C10 H10B 109.3 . .
N4 C10 H10B 109.3 . .
H10A C10 H10B 107.9 . .
C8 C9 N4 106.8(3) . .
C8 C9 H9A 126.6 . .
N4 C9 H9A 126.6 . .
N6 C13 H13A 109.5 . .
N6 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N6 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
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 . .
F3 B1 F1 111.4(3) . .
F3 B1 F4 107.9(3) . .
F1 B1 F4 109.6(3) . .
F3 B1 F2 110.0(3) . .
F1 B1 F2 109.7(3) . .
F4 B1 F2 108.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S3 2.3347(10) .
Cu1 S1 2.3520(10) 4_565
Cu1 S1 2.3689(10) .
Cu1 S2 2.3748(10) .
S3 C14 1.694(3) .
S1 C1 1.718(3) .
S1 Cu1 2.3520(10) 4_566
S2 C6 1.698(3) .
N4 C6 1.356(4) .
N4 C9 1.385(4) .
N4 C10 1.460(4) .
N6 C14 1.358(4) .
N6 C12 1.392(4) .
N6 C13 1.452(5) .
N2 C1 1.356(4) .
N2 C4 1.379(4) .
N2 C5 1.457(4) .
N1 C1 1.350(4) .
N1 C3 1.383(5) .
N1 C2 1.458(5) .
N5 C14 1.363(4) .
N5 C11 1.393(4) .
N5 C10 1.451(4) .
N3 C6 1.353(4) .
N3 C8 1.386(4) .
N3 C7 1.465(4) .
C4 C3 1.339(5) .
C4 H4A 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.338(5) .
C8 H8A 0.9300 .
C3 H3A 0.9300 .
C11 C12 1.332(5) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C9 H9A 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
F2 B1 1.400(4) .
F3 B1 1.373(5) .
F4 B1 1.397(5) .
F1 B1 1.377(5) .
