#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:14:43 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/96/7039699.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_7039699
loop_
_publ_author_name
'Song, Jiang-Feng'
'Li, Si-Zhe'
'Zhou, Rui-Sha'
'Shao, Jia'
'Qiu, Xiao-Min'
'Jia, Ying-Ying'
'Wang, Jun'
'Zhang, Xiao'
_publ_section_title
;
 Three novel Cu6S6 cluster-based coordination compounds: synthesis,
 framework modulation and the sensing of small molecules and Fe(3+) ions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11883
_journal_page_last               11891
_journal_paper_doi               10.1039/c6dt02264b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C30 H30 Br4 Cu10 N12 S6'
_chemical_formula_weight         1706.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-29 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.829(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5779(3)
_cell_length_b                   17.6149(7)
_cell_length_c                   15.0573(6)
_cell_measurement_reflns_used    1652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      3.59
_cell_volume                     2259.00(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4405
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    8.463
_exptl_absorpt_correction_T_max  0.4849
_exptl_absorpt_correction_T_min  0.3111
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0351
_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)+(0.0295P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                1652
_reflns_number_total             2082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02264b2.cif
_cod_data_source_block           s
_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.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039697--7039699.cif.
;
_cod_original_sg_symbol_H-M      I2/m
_cod_database_code               7039699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -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
Br1 Br 1.18184(7) 0.88423(4) 0.58991(4) 0.0577(2) Uani 1 1 d .
C1 C 0.8467(7) 1.0000 0.7452(4) 0.0266(15) Uani 1 2 d S
C2 C 0.6925(7) 1.0000 0.6103(5) 0.0369(18) Uani 1 2 d S
H2 H 0.6821 1.0000 0.5481 0.044 Uiso 1 2 calc SR
C3 C 0.5604(8) 1.0000 0.6526(5) 0.0398(19) Uani 1 2 d S
H3 H 0.4615 1.0000 0.6198 0.048 Uiso 1 2 calc SR
C4 C 0.5756(7) 1.0000 0.7447(5) 0.0343(17) Uani 1 2 d S
C5 C 0.4390(8) 1.0000 0.7979(5) 0.055(3) Uani 1 2 d S
H5A H 0.4668 1.0268 0.8530 0.083 Uiso 0.50 1 calc PR
H5B H 0.4115 0.9486 0.8106 0.083 Uiso 0.50 1 calc PR
H5C H 0.3511 1.0246 0.7642 0.083 Uiso 0.50 1 calc PR
C6 C 0.7702(5) 0.8158(3) 0.9356(3) 0.0290(11) Uani 1 1 d .
C7 C 0.7112(6) 0.6969(3) 0.8814(4) 0.0460(14) Uani 1 1 d .
H7 H 0.6468 0.6542 0.8777 0.055 Uiso 1 1 calc R
C8 C 0.8416(6) 0.6971(3) 0.8358(4) 0.0496(15) Uani 1 1 d .
H8 H 0.8653 0.6555 0.8018 0.060 Uiso 1 1 calc R
C9 C 0.9357(6) 0.7609(3) 0.8423(3) 0.0381(13) Uani 1 1 d .
C10 C 1.0801(6) 0.7665(3) 0.7958(4) 0.0511(16) Uani 1 1 d .
H10A H 1.0762 0.8122 0.7610 0.077 Uiso 1 1 calc R
H10B H 1.0855 0.7234 0.7572 0.077 Uiso 1 1 calc R
H10C H 1.1714 0.7673 0.8394 0.077 Uiso 1 1 calc R
Cu1 Cu 0.76831(9) 1.0000 0.92764(6) 0.0347(2) Uani 1 2 d S
Cu2 Cu 1.03835(6) 0.91395(4) 0.91293(4) 0.03635(19) Uani 1 1 d .
Cu3 Cu 0.5000 0.74374(6) 1.0000 0.0472(3) Uani 1 2 d S
Cu4 Cu 1.04570(10) 1.0000 0.60382(6) 0.0506(3) Uani 1 2 d S
N1 N 0.7207(5) 1.0000 0.7919(3) 0.0272(13) Uani 1 2 d S
N2 N 0.8377(6) 1.0000 0.6560(3) 0.0318(14) Uani 1 2 d S
N3 N 0.9008(4) 0.8202(2) 0.8924(3) 0.0305(9) Uani 1 1 d .
N4 N 0.6742(4) 0.7558(2) 0.9308(3) 0.0322(10) Uani 1 1 d .
S1 S 1.03542(17) 1.0000 0.80381(11) 0.0292(4) Uani 1 2 d S
S2 S 0.72873(12) 0.89221(7) 1.00309(8) 0.0294(3) 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'
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'
Br Br -0.2901 2.4595 '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
N2 C1 N1 124.5(5) . .
N2 C1 S1 116.5(4) . .
N1 C1 S1 118.9(5) . .
N2 C2 C3 121.9(6) . .
C2 C3 C4 119.1(6) . .
N1 C4 C3 119.9(6) . .
N1 C4 C5 116.5(6) . .
C3 C4 C5 123.6(6) . .
N4 C6 N3 123.7(4) . .
N4 C6 S2 118.3(3) . .
N3 C6 S2 118.0(4) . .
N4 C7 C8 122.4(5) . .
C9 C8 C7 117.9(5) . .
N3 C9 C8 120.3(4) . .
N3 C9 C10 117.6(5) . .
C8 C9 C10 122.0(5) . .
N1 Cu1 S2 118.72(5) . 6_575
N1 Cu1 S2 118.72(5) . .
S2 Cu1 S2 114.39(7) 6_575 .
N1 Cu1 Cu2 89.41(11) . 6_575
S2 Cu1 Cu2 76.11(3) 6_575 6_575
S2 Cu1 Cu2 132.09(4) . 6_575
N1 Cu1 Cu2 89.41(11) . .
S2 Cu1 Cu2 132.09(4) 6_575 .
S2 Cu1 Cu2 76.11(3) . .
Cu2 Cu1 Cu2 65.58(3) 6_575 .
N3 Cu2 S1 118.95(11) . .
N3 Cu2 S2 113.90(11) . 2_757
S1 Cu2 S2 117.21(5) . 2_757
N3 Cu2 Cu2 86.87(11) . 2_757
S1 Cu2 Cu2 135.33(3) . 2_757
S2 Cu2 Cu2 76.43(4) 2_757 2_757
N3 Cu2 Cu1 88.92(10) . .
S1 Cu2 Cu1 75.74(4) . .
S2 Cu2 Cu1 136.91(4) 2_757 .
Cu2 Cu2 Cu1 68.54(2) 2_757 .
N3 Cu2 Cu2 144.36(11) . 6_575
S1 Cu2 Cu2 47.26(3) . 6_575
S2 Cu2 Cu2 99.73(4) 2_757 6_575
Cu2 Cu2 Cu2 90.0 2_757 6_575
Cu1 Cu2 Cu2 57.212(15) . 6_575
N4 Cu3 N4 167.4(3) 2_657 .
N2 Cu4 Br1 119.87(3) . 6_575
N2 Cu4 Br1 119.87(3) . .
Br1 Cu4 Br1 118.61(5) 6_575 .
C4 N1 C1 117.7(5) . .
C4 N1 Cu1 126.0(4) . .
C1 N1 Cu1 116.3(4) . .
C1 N2 C2 116.9(5) . .
C1 N2 Cu4 116.1(4) . .
C2 N2 Cu4 127.0(4) . .
C9 N3 C6 118.4(4) . .
C9 N3 Cu2 123.6(3) . .
C6 N3 Cu2 118.0(3) . .
C7 N4 C6 117.3(4) . .
C7 N4 Cu3 117.7(3) . .
C6 N4 Cu3 124.7(3) . .
C1 S1 Cu2 107.48(15) . 6_575
C1 S1 Cu2 107.48(15) . .
Cu2 S1 Cu2 85.48(7) 6_575 .
C6 S2 Cu1 107.54(16) . .
C6 S2 Cu2 103.17(15) . 2_757
Cu1 S2 Cu2 87.90(5) . 2_757
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu4 2.3716(8) .
C1 N2 1.336(8) .
C1 N1 1.359(7) .
C1 S1 1.749(6) .
C2 N2 1.350(8) .
C2 C3 1.365(9) .
C3 C4 1.377(9) .
C4 N1 1.358(8) .
C4 C5 1.496(9) .
C6 N4 1.337(6) .
C6 N3 1.363(5) .
C6 S2 1.749(5) .
C7 N4 1.337(6) .
C7 C8 1.380(6) .
C8 C9 1.381(7) .
C9 N3 1.343(6) .
C9 C10 1.497(6) .
Cu1 N1 2.035(5) .
Cu1 S2 2.2589(13) 6_575
Cu1 S2 2.2589(13) .
Cu1 Cu2 2.7990(9) 6_575
Cu1 Cu2 2.7990(9) .
Cu2 N3 2.032(4) .
Cu2 S1 2.2333(13) .
Cu2 S2 2.2664(13) 2_757
Cu2 Cu2 2.7782(12) 2_757
Cu2 Cu2 3.0315(14) 6_575
Cu3 N4 1.932(4) 2_657
Cu3 N4 1.932(4) .
Cu4 N2 2.033(5) .
Cu4 Br1 2.3716(8) 6_575
S1 Cu2 2.2333(13) 6_575
S2 Cu2 2.2664(13) 2_757
