#------------------------------------------------------------------------------
#$Date: 2015-09-05 23:44:40 +0300 (Sat, 05 Sep 2015) $
#$Revision: 154560 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513360.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_4513360
loop_
_publ_author_name
'Das, Lakshmi Kanta'
'Diaz, Carmen'
'Ghosh, Ashutosh'
_publ_section_title
;
 Antiferromagnetic Mixed-Valence Cu(I)--Cu(II) Two-Dimensional
 Coordination Polymers Constructed by Double Oximato Bridged Cu(II) Dimers
 and CuISCN Based One-Dimensional Anionic Chains
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3939
_journal_paper_doi               10.1021/acs.cgd.5b00560
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C22 H32 Cu6 N12 O2 S6'
_chemical_formula_weight         1070.20
_chemical_name_systematic
;
 ?
;
_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                96.318(2)
_cell_angle_beta                 102.640(2)
_cell_angle_gamma                115.9830(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1247(3)
_cell_length_b                   10.3908(3)
_cell_length_c                   10.4233(6)
_cell_measurement_reflns_used    12968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.1
_cell_volume                     934.96(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0218
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12968
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  0.5870
_exptl_absorpt_correction_T_min  0.4010
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0274
_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)+(0.0407P)²+0.5472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                3342
_reflns_number_total             3779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00560_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513359--4513361.cif.
;
_cod_database_code               4513360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.08818(4) 0.19613(3) 0.57264(3) 0.03158(10) Uani 1 1 d .
Cu3 Cu -0.39146(5) -0.07127(5) 0.50969(4) 0.04856(12) Uani 1 1 d .
Cu2 Cu -0.35162(4) 0.12326(4) 0.04872(3) 0.04704(12) Uani 1 1 d .
S2 S -0.39963(8) -0.11973(8) -0.05108(7) 0.03757(16) Uani 1 1 d .
S1 S -0.19953(8) 0.16665(9) 0.51849(7) 0.04104(17) Uani 1 1 d .
S3 S -0.26082(10) 0.28728(9) -0.07938(8) 0.0536(2) Uani 1 1 d .
N11 N 0.0419(2) 0.0902(2) 0.3823(2) 0.0282(4) Uani 1 1 d .
O11 O 0.0456(2) 0.05120(19) 0.67479(18) 0.0388(4) Uani 1 1 d .
N12 N 0.1843(3) 0.3633(2) 0.4958(3) 0.0428(6) Uani 1 1 d .
N13 N 0.1926(3) 0.3573(3) 0.7515(2) 0.0434(6) Uani 1 1 d .
N3 N -0.5104(3) -0.1721(3) 0.3278(3) 0.0509(6) Uani 1 1 d .
C12 C 0.0848(3) 0.1770(3) 0.3016(3) 0.0322(5) Uani 1 1 d .
N2 N -0.3915(3) -0.1085(3) 0.6831(2) 0.0441(6) Uani 1 1 d .
C13 C 0.1744(4) 0.3330(3) 0.3713(3) 0.0449(7) Uani 1 1 d .
N1 N -0.2534(3) 0.1609(3) 0.2416(2) 0.0404(5) Uani 1 1 d .
C2 C -0.3957(3) -0.1118(3) -0.2081(3) 0.0351(6) Uani 1 1 d .
C1 C -0.2320(3) 0.1625(3) 0.3547(3) 0.0344(6) Uani 1 1 d .
C11 C 0.0433(4) 0.1216(4) 0.1536(3) 0.0459(7) Uani 1 1 d .
H11A H 0.0776 0.0505 0.1362 0.069 Uiso 1 1 calc R
H11B H 0.0920 0.2023 0.1138 0.069 Uiso 1 1 calc R
H11C H -0.0664 0.0762 0.1150 0.069 Uiso 1 1 calc R
C15 C 0.2689(5) 0.5084(3) 0.5888(4) 0.0661(10) Uani 1 1 d .
H15A H 0.2517 0.5802 0.5460 0.079 Uiso 1 1 calc R
H15B H 0.3785 0.5399 0.6158 0.079 Uiso 1 1 calc R
C16 C 0.2100(5) 0.4942(4) 0.7103(4) 0.0600(9) Uani 1 1 d .
H16A H 0.2814 0.5784 0.7848 0.072 Uiso 1 1 calc R
H16B H 0.1113 0.4932 0.6886 0.072 Uiso 1 1 calc R
C14 C 0.2451(7) 0.4457(5) 0.2944(5) 0.1036(19) Uani 1 1 d .
H14A H 0.1653 0.4518 0.2303 0.155 Uiso 1 1 calc R
H14B H 0.3035 0.4175 0.2473 0.155 Uiso 1 1 calc R
H14C H 0.3120 0.5399 0.3563 0.155 Uiso 1 1 calc R
C18 C 0.1002(6) 0.3281(5) 0.8464(4) 0.0853(15) Uani 1 1 d .
H18A H 0.0918 0.2414 0.8762 0.128 Uiso 1 1 calc R
H18B H -0.0007 0.3133 0.8019 0.128 Uiso 1 1 calc R
H18C H 0.1493 0.4106 0.9230 0.128 Uiso 1 1 calc R
C17 C 0.3424(5) 0.3681(5) 0.8147(5) 0.0872(14) Uani 1 1 d .
H17A H 0.4001 0.3828 0.7509 0.131 Uiso 1 1 calc R
H17B H 0.3273 0.2788 0.8425 0.131 Uiso 1 1 calc R
H17C H 0.3980 0.4498 0.8922 0.131 Uiso 1 1 calc R
C3 C -0.3980(4) 0.2159(3) -0.2243(3) 0.0406(6) 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'
O O 0.0106 0.0060 '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
O11 Cu1 N12 165.68(10) . .
O11 Cu1 N11 106.02(8) . .
N12 Cu1 N11 80.12(9) . .
O11 Cu1 N13 89.08(9) . .
N12 Cu1 N13 82.78(10) . .
N11 Cu1 N13 161.37(10) . .
O11 Cu1 S1 93.29(7) . .
N12 Cu1 S1 99.59(8) . .
N11 Cu1 S1 91.11(6) . .
N13 Cu1 S1 99.00(8) . .
N2 Cu3 N3 136.98(12) . .
N2 Cu3 S1 112.68(8) . .
N3 Cu3 S1 110.29(8) . .
N1 Cu2 S3 123.27(8) . .
N1 Cu2 S2 106.53(8) . .
S3 Cu2 S2 112.33(3) . .
N1 Cu2 S2 100.75(7) . 2_455
S3 Cu2 S2 102.79(3) . 2_455
S2 Cu2 S2 110.01(2) . 2_455
N1 Cu2 Cu2 114.13(8) . 2_455
S3 Cu2 Cu2 121.43(3) . 2_455
S2 Cu2 Cu2 56.60(2) . 2_455
S2 Cu2 Cu2 53.41(2) 2_455 2_455
C2 S2 Cu2 103.42(10) . .
C2 S2 Cu2 103.39(9) . 2_455
Cu2 S2 Cu2 69.99(2) . 2_455
C1 S1 Cu3 100.13(10) . .
C1 S1 Cu1 98.27(9) . .
Cu3 S1 Cu1 113.97(3) . .
C3 S3 Cu2 103.68(10) . .
C12 N11 O11 116.4(2) . 2_556
C12 N11 Cu1 114.04(17) . .
O11 N11 Cu1 128.52(15) 2_556 .
N11 O11 Cu1 122.10(15) 2_556 .
C13 N12 C15 127.2(3) . .
C13 N12 Cu1 116.02(19) . .
C15 N12 Cu1 116.6(2) . .
C17 N13 C18 110.0(4) . .
C17 N13 C16 111.4(3) . .
C18 N13 C16 109.0(3) . .
C17 N13 Cu1 108.0(2) . .
C18 N13 Cu1 113.3(2) . .
C16 N13 Cu1 105.06(19) . .
C3 N3 Cu3 163.3(3) 2_455 .
N11 C12 C13 113.3(2) . .
N11 C12 C11 122.7(2) . .
C13 C12 C11 124.0(2) . .
C2 N2 Cu3 168.9(3) 1_556 .
N12 C13 C12 116.0(2) . .
N12 C13 C14 124.3(3) . .
C12 C13 C14 119.7(3) . .
C1 N1 Cu2 163.2(2) . .
N2 C2 S2 178.4(3) 1_554 .
N1 C1 S1 179.4(3) . .
N12 C15 C16 106.9(3) . .
N13 C16 C15 110.6(3) . .
N3 C3 S3 176.6(3) 2_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.8900(18) .
Cu1 N12 1.943(2) .
Cu1 N11 2.007(2) .
Cu1 N13 2.072(2) .
Cu1 S1 2.7127(8) .
Cu3 N2 1.890(2) .
Cu3 N3 1.898(3) .
Cu3 S1 2.3577(9) .
Cu2 N1 1.948(2) .
Cu2 S3 2.2799(9) .
Cu2 S2 2.4122(8) .
Cu2 S2 2.5082(8) 2_455
Cu2 Cu2 2.8229(8) 2_455
S2 C2 1.656(3) .
S2 Cu2 2.5082(8) 2_455
S1 C1 1.659(3) .
S3 C3 1.641(3) .
N11 C12 1.301(3) .
N11 O11 1.317(3) 2_556
O11 N11 1.317(3) 2_556
N12 C13 1.272(4) .
N12 C15 1.459(4) .
N13 C17 1.465(5) .
N13 C18 1.473(5) .
N13 C16 1.479(4) .
N3 C3 1.147(4) 2_455
C12 C13 1.464(4) .
C12 C11 1.482(4) .
N2 C2 1.147(4) 1_556
C13 C14 1.500(4) .
N1 C1 1.148(4) .
C2 N2 1.147(4) 1_554
C15 C16 1.509(5) .
C3 N3 1.147(4) 2_455
