#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511733.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_4511733
loop_
_publ_author_name
'Kundu, Tanaya'
'Jana, Ajay Kumar'
'Natarajan, Srinivasan'
_publ_section_title
;
 Stepwise Crystallization: Illustrative Examples of the Use of
 Metalloligands [Cu6(mna)6]6--and [Ag6(Hmna)2(mna)4]4--(H2mna= 2-Mercapto
 Nicotinic Acid) in the Formation of Heterometallic Two- and
 Three-Dimensional Assemblies withbrucite,pcu, andsqlTopologies
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4531
_journal_paper_doi               10.1021/cg500632d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C36 H18 Cu6 N6 O12 S6'
_chemical_formula_sum            'C36 H18 Cu6 N6 O12 S6'
_chemical_formula_weight         1300.16
_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                90.070(6)
_cell_angle_beta                 113.174(5)
_cell_angle_gamma                119.983(6)
_cell_formula_units_Z            1
_cell_length_a                   12.3691(5)
_cell_length_b                   12.3715(9)
_cell_length_c                   15.6775(11)
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.72
_cell_volume                     1850.4(3)
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'fω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13103
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            'Orange Yellow'
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0668
_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)+(0.1106P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                3869
_reflns_number_total             7258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500632d_si_002.cif
_cod_data_source_block           Cu6Hmna6
_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511733--4511736.cif.
;
_cod_original_cell_volume        1850.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511733
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 0.51060(7) 0.86665(8) 0.57728(5) 0.0868(3) Uani 1 1 d .
Cu2 Cu 0.56629(8) 0.93304(7) 0.42249(5) 0.0864(3) Uani 1 1 d .
Cu3 Cu 0.71074(8) 1.14388(8) 0.57726(5) 0.0873(3) Uani 1 1 d .
S1 S 0.35183(16) 0.75259(16) 0.35442(11) 0.0860(4) Uani 1 1 d .
S2 S 0.74461(16) 0.99794(17) 0.64535(11) 0.0865(5) Uani 1 1 d .
S3 S 0.60133(16) 1.09915(17) 0.35434(11) 0.0863(4) Uani 1 1 d .
O1 O 0.3088(7) 0.4686(8) 0.2351(5) 0.184(3) Uani 1 1 d .
O2 O 0.1165(6) 0.4403(8) 0.2253(5) 0.186(3) Uani 1 1 d .
O3 O 0.9517(7) 0.8917(7) 0.7760(5) 0.175(3) Uani 1 1 d .
O4 O 1.1060(8) 1.0746(8) 0.7642(5) 0.175(3) Uani 1 1 d .
O5 O 0.7823(9) 1.1734(7) 0.2240(5) 0.173(3) Uani 1 1 d .
O6 O 0.7641(9) 1.3393(9) 0.2340(5) 0.182(3) Uani 1 1 d .
N1 N 0.4245(5) 0.6795(5) 0.5170(4) 0.0864(14) Uani 1 1 d .
N2 N 0.7258(5) 0.9063(5) 0.4814(4) 0.0879(14) Uani 1 1 d .
N3 N 0.8360(5) 1.2427(5) 0.5167(4) 0.0897(14) Uani 1 1 d .
C1 C 0.3621(5) 0.6422(6) 0.4229(4) 0.0724(14) Uani 1 1 d .
C2 C 0.3051(6) 0.5129(6) 0.3777(6) 0.094(2) Uani 1 1 d .
C3 C 0.3113(8) 0.4273(8) 0.4338(9) 0.120(3) Uani 1 1 d .
H3 H 0.2729 0.3420 0.4058 0.144 Uiso 1 1 calc R
C4 C 0.3735(8) 0.4702(10) 0.5285(9) 0.126(3) Uani 1 1 d .
H4 H 0.3797 0.4150 0.5677 0.151 Uiso 1 1 calc R
C5 C 0.4283(6) 0.5959(8) 0.5683(6) 0.102(2) Uani 1 1 d .
H5 H 0.4702 0.6236 0.6346 0.123 Uiso 1 1 calc R
C6 C 0.2408(8) 0.4723(7) 0.2767(9) 0.134(3) Uani 1 1 d .
C7 C 0.7975(6) 0.9391(5) 0.5754(5) 0.0763(14) Uani 1 1 d .
C8 C 0.9135(7) 0.9267(6) 0.6214(6) 0.093(2) Uani 1 1 d .
C9 C 0.9509(9) 0.8780(8) 0.5682(8) 0.119(3) Uani 1 1 d .
H9 H 1.0264 0.8686 0.5971 0.143 Uiso 1 1 calc R
C10 C 0.8736(12) 0.8435(8) 0.4706(10) 0.140(3) Uani 1 1 d .
H10 H 0.8971 0.8105 0.4324 0.168 Uiso 1 1 calc R
C11 C 0.7619(9) 0.8568(6) 0.4286(6) 0.109(2) Uani 1 1 d .
H11 H 0.7099 0.8312 0.3622 0.131 Uiso 1 1 calc R
C12 C 0.9937(9) 0.9674(10) 0.7262(8) 0.127(3) Uani 1 1 d .
C13 C 0.7813(6) 1.2214(5) 0.4237(5) 0.0744(15) Uani 1 1 d .
C14 C 0.8642(8) 1.2924(7) 0.3765(6) 0.096(2) Uani 1 1 d .
C15 C 1.0045(10) 1.3841(8) 0.4314(9) 0.120(3) Uani 1 1 d .
H15 H 1.0606 1.4320 0.4030 0.145 Uiso 1 1 calc R
C16 C 1.0593(9) 1.4031(9) 0.5284(9) 0.127(3) Uani 1 1 d .
H16 H 1.1541 1.4634 0.5674 0.153 Uiso 1 1 calc R
C17 C 0.9727(8) 1.3319(7) 0.5677(6) 0.108(2) Uani 1 1 d .
H17 H 1.0115 1.3468 0.6340 0.130 Uiso 1 1 calc R
C18 C 0.8034(11) 1.2688(8) 0.2768(9) 0.131(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
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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'
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'
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
N1 Cu1 S3 115.52(14) . 2_676
N1 Cu1 S2 117.62(13) . .
S3 Cu1 S2 117.42(7) 2_676 .
N1 Cu1 Cu2 88.74(15) . .
S3 Cu1 Cu2 134.80(5) 2_676 .
S2 Cu1 Cu2 76.41(5) . .
N1 Cu1 Cu3 87.69(14) . 2_676
S3 Cu1 Cu3 76.45(5) 2_676 2_676
S2 Cu1 Cu3 134.61(6) . 2_676
Cu2 Cu1 Cu3 66.58(3) . 2_676
N2 Cu2 S1 115.19(15) . .
N2 Cu2 S3 117.60(14) . .
S1 Cu2 S3 117.57(7) . .
N2 Cu2 Cu1 87.78(15) . .
S1 Cu2 Cu1 76.45(5) . .
S3 Cu2 Cu1 134.69(5) . .
N2 Cu2 Cu3 89.08(16) . .
S1 Cu2 Cu3 134.86(5) . .
S3 Cu2 Cu3 76.36(5) . .
Cu1 Cu2 Cu3 66.63(3) . .
N3 Cu3 S2 115.36(14) . .
N3 Cu3 S1 117.86(15) . 2_676
S2 Cu3 S1 117.50(7) . 2_676
N3 Cu3 Cu2 87.23(16) . .
S2 Cu3 Cu2 76.52(5) . .
S1 Cu3 Cu2 134.66(5) 2_676 .
N3 Cu3 Cu1 88.66(15) . 2_676
S2 Cu3 Cu1 134.83(6) . 2_676
S1 Cu3 Cu1 76.34(5) 2_676 2_676
Cu2 Cu3 Cu1 66.59(3) . 2_676
C1 S1 Cu2 105.79(19) . .
C1 S1 Cu3 105.14(19) . 2_676
Cu2 S1 Cu3 86.38(6) . 2_676
C7 S2 Cu3 105.49(19) . .
C7 S2 Cu1 105.0(2) . .
Cu3 S2 Cu1 86.57(6) . .
C13 S3 Cu1 105.34(19) . 2_676
C13 S3 Cu2 105.23(19) . .
Cu1 S3 Cu2 86.43(6) 2_676 .
C1 N1 C5 119.8(6) . .
C1 N1 Cu1 117.5(4) . .
C5 N1 Cu1 122.7(5) . .
C7 N2 C11 119.0(6) . .
C7 N2 Cu2 118.2(4) . .
C11 N2 Cu2 122.8(5) . .
C13 N3 C17 118.1(7) . .
C13 N3 Cu3 118.9(4) . .
C17 N3 Cu3 123.0(6) . .
N1 C1 C2 119.4(6) . .
N1 C1 S1 119.8(5) . .
C2 C1 S1 120.8(5) . .
C3 C2 C6 120.7(8) . .
C3 C2 C1 119.3(8) . .
C6 C2 C1 120.0(7) . .
C4 C3 C2 118.5(9) . .
C3 C4 C5 119.8(9) . .
N1 C5 C4 123.2(8) . .
O2 C6 O1 117.9(11) . .
O2 C6 C2 122.0(9) . .
O1 C6 C2 120.1(7) . .
N2 C7 C8 121.2(6) . .
N2 C7 S2 118.9(4) . .
C8 C7 S2 120.0(5) . .
C9 C8 C7 119.9(7) . .
C9 C8 C12 120.2(7) . .
C7 C8 C12 119.9(7) . .
C8 C9 C10 117.6(7) . .
C9 C10 C11 120.9(9) . .
N2 C11 C10 121.4(8) . .
O4 C12 O3 121.1(11) . .
O4 C12 C8 118.9(8) . .
O3 C12 C8 119.9(9) . .
N3 C13 C14 121.5(6) . .
N3 C13 S3 118.9(5) . .
C14 C13 S3 119.6(6) . .
C15 C14 C18 120.7(8) . .
C15 C14 C13 118.7(8) . .
C18 C14 C13 120.6(8) . .
C16 C15 C14 118.5(8) . .
C15 C16 C17 119.0(9) . .
N3 C17 C16 124.2(8) . .
O6 C18 O5 117.2(11) . .
O6 C18 C14 121.2(8) . .
O5 C18 C14 121.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.031(6) .
Cu1 S3 2.2355(16) 2_676
Cu1 S2 2.2408(17) .
Cu1 Cu2 2.7917(10) .
Cu1 Cu3 2.7937(10) 2_676
Cu2 N2 2.019(5) .
Cu2 S1 2.2375(18) .
Cu2 S3 2.2433(18) .
Cu2 Cu3 2.7925(11) .
Cu3 N3 2.016(6) .
Cu3 S2 2.2324(17) .
Cu3 S1 2.2420(17) 2_676
Cu3 Cu1 2.7937(10) 2_676
S1 C1 1.762(6) .
S1 Cu3 2.2420(17) 2_676
S2 C7 1.788(6) .
S3 C13 1.776(6) .
S3 Cu1 2.2355(16) 2_676
O1 C6 1.267(10) .
O2 C6 1.259(9) .
O3 C12 1.262(9) .
O4 C12 1.244(10) .
O5 C18 1.291(10) .
O6 C18 1.271(10) .
N1 C1 1.316(7) .
N1 C5 1.318(8) .
N2 C7 1.317(7) .
N2 C11 1.350(8) .
N3 C13 1.302(7) .
N3 C17 1.336(9) .
C1 C2 1.427(8) .
C2 C3 1.390(11) .
C2 C6 1.413(12) .
C3 C4 1.331(12) .
C4 C5 1.370(12) .
C7 C8 1.417(8) .
C8 C9 1.362(11) .
C8 C12 1.467(12) .
C9 C10 1.369(13) .
C10 C11 1.371(11) .
C13 C14 1.439(8) .
C14 C15 1.376(11) .
C14 C18 1.396(12) .
C15 C16 1.362(12) .
C16 C17 1.371(11) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.030 -0.021 0.000 877 130 ' '
2 0.500 0.000 0.500 6 1 ' '
