#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513361.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_4513361
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            'C24 H40 Cu4 N10 O2 S4'
_chemical_formula_weight         883.06
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.116(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7972(6)
_cell_length_b                   13.8115(7)
_cell_length_c                   10.6670(5)
_cell_measurement_reflns_used    19183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.7
_cell_volume                     1720.64(15)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0497
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19183
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  0.8117
_exptl_absorpt_correction_T_min  0.5612
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0381
_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)+(0.0503P)²+1.9840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2456
_reflns_number_total             3057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00560_si_002.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/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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4513361
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 0.86930(4) 0.02339(3) 0.38702(4) 0.02925(16) Uani 1 1 d .
Cu2 Cu 0.64445(5) -0.27295(5) 0.25394(5) 0.0551(2) Uani 1 1 d .
S2 S 0.50099(9) -0.15776(9) 0.13052(10) 0.0448(3) Uani 1 1 d .
S1 S 0.79760(10) -0.16393(8) 0.38252(10) 0.0426(3) Uani 1 1 d .
O11 O 1.0161(2) -0.0010(2) 0.3410(2) 0.0355(6) Uani 1 1 d .
N13 N 0.8130(3) 0.0757(2) 0.2019(3) 0.0328(7) Uani 1 1 d .
N11 N 0.8934(2) 0.0273(2) 0.5782(3) 0.0272(7) Uani 1 1 d .
N12 N 0.7187(3) 0.0658(2) 0.4182(3) 0.0338(7) Uani 1 1 d .
N1 N 0.7145(3) -0.1758(3) 0.6156(3) 0.0439(9) Uani 1 1 d .
C12 C 0.8010(3) 0.0465(3) 0.6271(3) 0.0286(8) Uani 1 1 d .
C13 C 0.7012(3) 0.0719(3) 0.5336(3) 0.0313(8) Uani 1 1 d .
C1 C 0.7486(3) -0.1698(3) 0.5197(4) 0.0344(9) Uani 1 1 d .
C15 C 0.6380(3) 0.0909(4) 0.3055(4) 0.0452(11) Uani 1 1 d .
H15A H 0.5812 0.1366 0.3266 0.054 Uiso 1 1 calc R
H15B H 0.5992 0.0335 0.2687 0.054 Uiso 1 1 calc R
C2 C 0.5470(3) -0.1673(3) -0.0087(4) 0.0368(9) Uani 1 1 d .
C11 C 0.7954(4) 0.0398(3) 0.7654(4) 0.0415(10) Uani 1 1 d .
H11A H 0.7816 -0.0261 0.7874 0.062 Uiso 1 1 calc R
H11B H 0.7344 0.0801 0.7863 0.062 Uiso 1 1 calc R
H11C H 0.8667 0.0612 0.8118 0.062 Uiso 1 1 calc R
C18 C 0.8633(4) -0.0753(4) 0.0864(4) 0.0485(11) Uani 1 1 d .
H18A H 0.9225 -0.0434 0.0489 0.073 Uiso 1 1 calc R
H18B H 0.8289 -0.1247 0.0302 0.073 Uiso 1 1 calc R
H18C H 0.8957 -0.1042 0.1653 0.073 Uiso 1 1 calc R
C16 C 0.7107(4) 0.1356(4) 0.2152(5) 0.0620(14) Uani 1 1 d .
H16A H 0.6650 0.1432 0.1328 0.074 Uiso 1 1 calc R
H16B H 0.7354 0.1995 0.2457 0.074 Uiso 1 1 calc R
C14 C 0.5914(3) 0.1015(4) 0.5760(4) 0.0481(11) Uani 1 1 d .
H14A H 0.5347 0.1122 0.5034 0.072 Uiso 1 1 calc R
H14B H 0.6028 0.1601 0.6245 0.072 Uiso 1 1 calc R
H14C H 0.5658 0.0512 0.6275 0.072 Uiso 1 1 calc R
C17 C 0.7743(4) -0.0032(4) 0.1098(4) 0.0567(13) Uani 1 1 d .
H17A H 0.7119 -0.0376 0.1402 0.068 Uiso 1 1 calc R
H17B H 0.7440 0.0264 0.0295 0.068 Uiso 1 1 calc R
C20 C 0.9534(6) 0.2127(4) 0.2388(7) 0.089(2) Uani 1 1 d .
H20A H 0.8974 0.2612 0.2502 0.134 Uiso 1 1 calc R
H20B H 1.0156 0.2420 0.2036 0.134 Uiso 1 1 calc R
H20C H 0.9818 0.1842 0.3192 0.134 Uiso 1 1 calc R
C19 C 0.9000(5) 0.1368(4) 0.1517(5) 0.0683(15) Uani 1 1 d .
H19A H 0.9600 0.0950 0.1293 0.082 Uiso 1 1 calc R
H19B H 0.8642 0.1678 0.0745 0.082 Uiso 1 1 calc R
N2 N 0.5785(3) -0.3240(3) 0.3956(3) 0.0406(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'
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 171.31(13) . .
O11 Cu1 N11 105.22(11) . .
N12 Cu1 N11 79.70(12) . .
O11 Cu1 N13 89.83(11) . .
N12 Cu1 N13 83.27(12) . .
N11 Cu1 N13 155.86(13) . .
O11 Cu1 S1 96.85(9) . .
N12 Cu1 S1 90.02(11) . .
N11 Cu1 S1 92.44(9) . .
N13 Cu1 S1 104.61(9) . .
N1 Cu2 N2 136.92(16) 4 .
N1 Cu2 S2 99.17(10) 4 .
N2 Cu2 S2 108.71(11) . .
N1 Cu2 S1 106.09(12) 4 .
N2 Cu2 S1 97.25(10) . .
S2 Cu2 S1 105.86(5) . .
C2 S2 Cu2 97.81(14) . .
C1 S1 Cu2 97.79(14) . .
C1 S1 Cu1 100.25(14) . .
Cu2 S1 Cu1 138.93(5) . .
N11 O11 Cu1 124.2(2) 3_756 .
C19 N13 C16 109.3(4) . .
C19 N13 C17 109.9(4) . .
C16 N13 C17 107.0(3) . .
C19 N13 Cu1 112.8(3) . .
C16 N13 Cu1 104.6(2) . .
C17 N13 Cu1 112.9(3) . .
C12 N11 O11 116.0(3) . 3_756
C12 N11 Cu1 113.8(2) . .
O11 N11 Cu1 129.5(2) 3_756 .
C13 N12 C15 126.8(3) . .
C13 N12 Cu1 117.4(3) . .
C15 N12 Cu1 115.8(2) . .
C1 N1 Cu2 161.2(3) . 4_556
N11 C12 C13 114.3(3) . .
N11 C12 C11 122.8(3) . .
C13 C12 C11 122.9(3) . .
N12 C13 C12 114.4(3) . .
N12 C13 C14 125.2(3) . .
C12 C13 C14 120.4(3) . .
N1 C1 S1 178.7(4) . .
N12 C15 C16 104.9(3) . .
N2 C2 S2 178.5(4) 4 .
N13 C16 C15 112.0(4) . .
C18 C17 N13 116.1(4) . .
C20 C19 N13 115.5(5) . .
C2 N2 Cu2 163.4(4) 4_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.897(3) .
Cu1 N12 1.943(3) .
Cu1 N11 2.019(3) .
Cu1 N13 2.120(3) .
Cu1 S1 2.7202(12) .
Cu2 N1 1.925(3) 4
Cu2 N2 1.928(3) .
Cu2 S2 2.5494(13) .
Cu2 S1 2.5910(13) .
S2 C2 1.657(4) .
S1 C1 1.650(4) .
O11 N11 1.324(4) 3_756
N13 C19 1.486(6) .
N13 C16 1.486(6) .
N13 C17 1.495(6) .
N11 C12 1.301(4) .
N11 O11 1.324(4) 3_756
N12 C13 1.279(5) .
N12 C15 1.466(5) .
N1 C1 1.154(5) .
N1 Cu2 1.925(3) 4_556
C12 C13 1.474(5) .
C12 C11 1.490(5) .
C13 C14 1.489(5) .
C15 C16 1.510(6) .
C2 N2 1.141(5) 4
C18 C17 1.493(7) .
C20 C19 1.482(8) .
N2 C2 1.141(5) 4_556
