#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511734.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_4511734
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 H54 Cu6 Mn3 N6 O30 S6'
_chemical_formula_sum            'C36 H54 Cu6 Mn3 N6 O30 S6'
_chemical_formula_weight         1789.27
_chemical_name_common            'Cu,Mn-2-mercaptonicotinic acid'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.4305(4)
_cell_length_b                   12.4305(4)
_cell_length_c                   33.8994(17)
_cell_measurement_reflns_used    1999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      3.06
_cell_volume                     4536.3(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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            8522
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.968
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2691
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0370
_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)+(0.0247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1643
_reflns_number_total             1999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500632d_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_sg_symbol_H-M      R-3
_cod_database_code               4511734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.04589(4) 0.87486(4) 0.031311(12) 0.01480(14) Uani 1 1 d .
Mn1 Mn -0.3333 0.3333 0.15020(2) 0.0094(2) Uani 1 3 d S
Mn2 Mn 0.3333 0.6667 0.1667 0.0142(3) Uani 1 6 d S
S1 S -0.14099(7) 0.80687(7) 0.05803(2) 0.0116(2) Uani 1 1 d .
O1 O -0.2658(2) 0.5012(2) 0.11491(6) 0.0134(5) Uani 1 1 d .
O2 O -0.3598(2) 0.6151(2) 0.11817(6) 0.0171(5) Uani 1 1 d .
O3 O -0.4288(3) 0.4008(3) 0.18829(8) 0.0163(6) Uani 1 1 d .
O4 O 0.4339(2) 0.8320(2) 0.12938(8) 0.0201(6) Uani 1 1 d .
O5 O -0.3288(2) 0.6544(2) 0.19613(9) 0.0186(6) Uani 1 1 d .
N1 N -0.2455(2) 0.6678(2) -0.00557(8) 0.0123(6) Uani 1 1 d .
C1 C -0.2458(3) 0.6662(3) 0.03410(9) 0.0105(7) Uani 1 1 d .
C2 C -0.3217(3) 0.5584(3) 0.05528(10) 0.0106(7) Uani 1 1 d .
C3 C -0.3998(3) 0.4503(3) 0.03458(11) 0.0161(8) Uani 1 1 d .
H3 H -0.4512 0.3771 0.0481 0.019 Uiso 1 1 calc R
C4 C -0.4004(3) 0.4528(3) -0.00632(10) 0.0165(8) Uani 1 1 d .
H4 H -0.4523 0.3817 -0.0207 0.020 Uiso 1 1 calc R
C5 C -0.3227(3) 0.5625(3) -0.02486(10) 0.0172(8) Uani 1 1 d .
H5 H -0.3232 0.5643 -0.0523 0.021 Uiso 1 1 calc R
C6 C -0.3169(3) 0.5586(3) 0.09982(10) 0.0129(8) Uani 1 1 d .
H3A H -0.464(4) 0.365(4) 0.2046(12) 0.032(15) Uiso 1 1 d .
H3B H -0.401(4) 0.473(4) 0.1955(11) 0.031(13) Uiso 1 1 d .
H4A H 0.409(4) 0.877(4) 0.1212(13) 0.063(17) Uiso 1 1 d .
H4B H 0.514(4) 0.880(4) 0.1321(12) 0.048(14) Uiso 1 1 d .
H5A H -0.264(4) 0.707(4) 0.2028(12) 0.038(14) Uiso 1 1 d .
H5B H -0.325(3) 0.658(3) 0.1709(12) 0.023(12) Uiso 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'
Mn Mn 0.3368 0.7283 '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 S1 119.91(8) 12_665 .
N1 Cu1 S1 121.65(8) 12_665 2_675
S1 Cu1 S1 113.18(4) . 2_675
N1 Cu1 Cu1 88.17(8) 12_665 11_455
S1 Cu1 Cu1 72.26(2) . 11_455
S1 Cu1 Cu1 131.29(2) 2_675 11_455
N1 Cu1 Cu1 89.15(8) 12_665 12_665
S1 Cu1 Cu1 131.42(2) . 12_665
S1 Cu1 Cu1 72.19(2) 2_675 12_665
Cu1 Cu1 Cu1 70.699(19) 11_455 12_665
O1 Mn1 O1 92.70(8) 3_455 2_565
O1 Mn1 O1 92.70(8) 3_455 .
O1 Mn1 O1 92.70(8) 2_565 .
O1 Mn1 O3 88.86(10) 3_455 3_455
O1 Mn1 O3 177.04(10) 2_565 3_455
O1 Mn1 O3 89.74(9) . 3_455
O1 Mn1 O3 89.74(9) 3_455 2_565
O1 Mn1 O3 88.86(10) 2_565 2_565
O1 Mn1 O3 177.04(10) . 2_565
O3 Mn1 O3 88.63(11) 3_455 2_565
O1 Mn1 O3 177.04(10) 3_455 .
O1 Mn1 O3 89.74(9) 2_565 .
O1 Mn1 O3 88.86(10) . .
O3 Mn1 O3 88.63(11) 3_455 .
O3 Mn1 O3 88.63(11) 2_565 .
O4 Mn2 O4 90.14(10) 2_665 .
O4 Mn2 O4 90.14(10) 2_665 3_565
O4 Mn2 O4 90.14(10) . 3_565
O4 Mn2 O4 180.0 2_665 14_455
O4 Mn2 O4 89.86(10) . 14_455
O4 Mn2 O4 89.86(10) 3_565 14_455
O4 Mn2 O4 89.86(10) 2_665 13_565
O4 Mn2 O4 180.0 . 13_565
O4 Mn2 O4 89.86(10) 3_565 13_565
O4 Mn2 O4 90.14(10) 14_455 13_565
O4 Mn2 O4 89.86(10) 2_665 15
O4 Mn2 O4 89.86(10) . 15
O4 Mn2 O4 179.999(1) 3_565 15
O4 Mn2 O4 90.14(10) 14_455 15
O4 Mn2 O4 90.14(10) 13_565 15
C1 S1 Cu1 107.51(11) . .
C1 S1 Cu1 106.36(11) . 3_465
Cu1 S1 Cu1 95.40(4) . 3_465
C6 O1 Mn1 134.1(2) . .
C5 N1 C1 118.5(3) . .
C5 N1 Cu1 125.1(2) . 11_455
C1 N1 Cu1 116.5(2) . 11_455
N1 C1 C2 121.8(3) . .
N1 C1 S1 116.6(2) . .
C2 C1 S1 121.6(2) . .
C1 C2 C3 118.6(3) . .
C1 C2 C6 120.5(3) . .
C3 C2 C6 120.9(3) . .
C4 C3 C2 119.5(3) . .
C5 C4 C3 118.2(3) . .
N1 C5 C4 123.5(3) . .
O2 C6 O1 126.2(3) . .
O2 C6 C2 118.3(3) . .
O1 C6 C2 115.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.004(3) 12_665
Cu1 S1 2.2288(9) .
Cu1 S1 2.2345(9) 2_675
Cu1 Cu1 2.8528(7) 11_455
Cu1 Cu1 2.8528(7) 12_665
Mn1 O1 2.177(2) 3_455
Mn1 O1 2.177(2) 2_565
Mn1 O1 2.177(2) .
Mn1 O3 2.185(3) 3_455
Mn1 O3 2.185(3) 2_565
Mn1 O3 2.185(3) .
Mn2 O4 2.195(3) 2_665
Mn2 O4 2.195(3) .
Mn2 O4 2.195(3) 3_565
Mn2 O4 2.195(3) 14_455
Mn2 O4 2.195(3) 13_565
Mn2 O4 2.195(3) 15
S1 C1 1.771(3) .
S1 Cu1 2.2345(9) 3_465
O1 C6 1.275(4) .
O2 C6 1.241(4) .
N1 C5 1.344(4) .
N1 C1 1.345(4) .
N1 Cu1 2.004(3) 11_455
C1 C2 1.391(4) .
C2 C3 1.391(4) .
C2 C6 1.511(5) .
C3 C4 1.387(5) .
C4 C5 1.368(5) .
