#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:29:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180013 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/07/7030784.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_7030784
loop_
_publ_author_name
'Li, Yun-Wu'
'Liu, Sui-Jun'
'Hu, Tong-Liang'
'Bu, Xian-He'
_publ_section_title
;
 Doping cobalt into a [Zn7] cluster-based MOF to tune magnetic behaviour
 and induce fluorescence signal mutation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11470
_journal_page_last               11473
_journal_paper_doi               10.1039/c4dt00894d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C48 H32 Co2 N24 O9 Zn5'
_chemical_formula_weight         1535.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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            6
_cell_length_a                   13.988(2)
_cell_length_b                   13.988(2)
_cell_length_c                   47.981(10)
_cell_measurement_temperature    298(2)
_cell_volume                     8130(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            21852
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_T_max  0.5992
_exptl_absorpt_correction_T_min  0.5022
_exptl_absorpt_correction_type   'multi-scan(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4584
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1597
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0382
_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)+(0.0257P)²+56.1461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                1466
_reflns_number_total             1597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00894d2.cif
_cod_data_source_block           1
_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/RSC/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 7030784.cif.
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7030784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
_atom_site_disorder_group
Zn2 Zn 0.6667 0.54092(4) 0.0833 0.03318(19) Uani 0.71 2 d SP 1
Zn3 Zn 0.3333 0.6667 0.039749(14) 0.0263(2) Uani 0.71 3 d SP 1
Zn1 Zn 0.6667 0.3333 0.039643(15) 0.0336(2) Uani 0.71 3 d SP 1
Co2 Co 0.6667 0.54092(4) 0.0833 0.03318(19) Uani 0.29 2 d SP 2
Co3 Co 0.3333 0.6667 0.039749(14) 0.0263(2) Uani 0.29 3 d SP 2
Co1 Co 0.6667 0.3333 0.039643(15) 0.0336(2) Uani 0.29 3 d SP 2
N1 N 0.5521(3) 0.5872(3) 0.07558(6) 0.0340(7) Uani 1 1 d . .
C6 C 0.5744(3) 0.6146(3) 0.00481(7) 0.0268(8) Uani 1 1 d . .
O1 O 0.7100(3) 0.4831(2) 0.05215(6) 0.0469(7) Uani 1 1 d D .
N2 N 0.5389(3) 0.6484(3) 0.09576(6) 0.0412(8) Uani 1 1 d . .
N4 N 0.4582(2) 0.6593(3) 0.05846(6) 0.0305(7) Uani 1 1 d . .
C7 C 0.5005(3) 0.5476(3) 0.02552(7) 0.0252(8) Uani 1 1 d . .
C5 C 0.5736(3) 0.5652(3) -0.02148(7) 0.0266(8) Uani 1 1 d . .
C3 C 0.7227(3) 0.7415(3) -0.03789(8) 0.0404(10) Uani 1 1 d . .
H3 H 0.7734 0.7837 -0.0516 0.048 Uiso 1 1 calc R .
C4 C 0.6514(3) 0.6326(3) -0.04231(8) 0.0343(9) Uani 1 1 d . .
H4 H 0.6531 0.6012 -0.0592 0.041 Uiso 1 1 calc R .
N3 N 0.4819(3) 0.6903(3) 0.08565(6) 0.0399(8) Uani 1 1 d . .
C2 C 0.7200(3) 0.7910(3) -0.01229(8) 0.0394(10) Uani 1 1 d . .
H2 H 0.7672 0.8662 -0.0096 0.047 Uiso 1 1 calc R .
C8 C 0.5033(3) 0.5970(3) 0.05307(7) 0.0267(8) Uani 1 1 d . .
C1 C 0.6494(3) 0.7298(3) 0.00817(8) 0.0354(9) Uani 1 1 d . .
H1 H 0.6497 0.7637 0.0249 0.043 Uiso 1 1 calc R .
O1W O 0.3333 0.6667 0.1400(3) 0.115(6) Uani 0.50 3 d SP .
O2 O 0.676(8) 0.3654(16) -0.00036(12) 0.033(3) Uani 0.33 1 d PD .
H2A H 0.6827 0.4289 -0.0004 0.039 Uiso 0.33 1 d PRD .
H1A H 0.753(4) 0.537(3) 0.0422(10) 0.10(2) Uiso 1 1 d 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O1 Zn2 O1 109.90(19) 18_654 .
O1 Zn2 N1 116.82(13) 18_654 18_654
O1 Zn2 N1 111.37(12) . 18_654
O1 Zn2 N1 111.37(12) 18_654 .
O1 Zn2 N1 116.82(13) . .
N1 Zn2 N1 89.52(18) 18_654 .
O2 Zn3 O2 20.6(4) 21 19_665
O2 Zn3 O2 20.6(4) 21 20_565
O2 Zn3 O2 20.6(4) 19_665 20_565
O2 Zn3 N4 108(2) 21 2_665
O2 Zn3 N4 128.0(10) 19_665 2_665
O2 Zn3 N4 113(3) 20_565 2_665
O2 Zn3 N4 113(3) 21 3_565
O2 Zn3 N4 108(2) 19_665 3_565
O2 Zn3 N4 128.0(10) 20_565 3_565
N4 Zn3 N4 101.61(10) 2_665 3_565
O2 Zn3 N4 128.0(10) 21 .
O2 Zn3 N4 113(3) 19_665 .
O2 Zn3 N4 108(2) 20_565 .
N4 Zn3 N4 101.61(10) 2_665 .
N4 Zn3 N4 101.61(10) 3_565 .
O2 Zn1 O2 20.3(4) 3_665 2_655
O2 Zn1 O2 20.3(4) 3_665 .
O2 Zn1 O2 20.3(4) 2_655 .
O2 Zn1 O1 96.1(3) 3_665 3_665
O2 Zn1 O1 113(3) 2_655 3_665
O2 Zn1 O1 113(3) . 3_665
O2 Zn1 O1 113(3) 3_665 2_655
O2 Zn1 O1 96.1(3) 2_655 2_655
O2 Zn1 O1 113(3) . 2_655
O1 Zn1 O1 111.07(9) 3_665 2_655
O2 Zn1 O1 113(3) 3_665 .
O2 Zn1 O1 113(3) 2_655 .
O2 Zn1 O1 96.1(3) . .
O1 Zn1 O1 111.07(9) 3_665 .
O1 Zn1 O1 111.07(9) 2_655 .
C8 N1 N2 106.0(3) . .
C8 N1 Zn2 135.3(2) . .
N2 N1 Zn2 116.4(2) . .
C7 C6 C1 123.7(3) . .
C7 C6 C5 118.4(3) . .
C1 C6 C5 117.9(3) . .
Zn2 O1 Zn1 133.52(17) . .
Zn2 O1 H1A 107(4) . .
Zn1 O1 H1A 119(4) . .
N3 N2 N1 108.9(3) . .
C8 N4 N3 106.0(3) . .
C8 N4 Zn3 130.8(2) . .
N3 N4 Zn3 119.4(2) . .
C6 C7 C5 122.5(3) . 19_665
C6 C7 C8 118.8(3) . .
C5 C7 C8 118.7(3) 19_665 .
C7 C5 C4 122.4(3) 19_665 .
C7 C5 C6 119.1(3) 19_665 .
C4 C5 C6 118.4(3) . .
C4 C3 C2 119.9(4) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 121.4(3) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
N2 N3 N4 108.7(3) . .
C1 C2 C3 120.6(4) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
N1 C8 N4 110.3(3) . .
N1 C8 C7 125.1(3) . .
N4 C8 C7 124.6(3) . .
C2 C1 C6 121.7(4) . .
C2 C1 H1 119.1 . .
C6 C1 H1 119.2 . .
O2 O2 O2 60.000(17) 2_655 3_665
O2 O2 Co3 79.7(2) 2_655 19_665
O2 O2 Co3 79.7(2) 3_665 19_665
O2 O2 Zn3 79.7(2) 2_655 19_665
O2 O2 Zn3 79.7(2) 3_665 19_665
Co3 O2 Zn3 0.000(8) 19_665 19_665
O2 O2 Zn1 79.85(19) 2_655 .
O2 O2 Zn1 79.9(2) 3_665 .
Co3 O2 Zn1 156.3(5) 19_665 .
Zn3 O2 Zn1 156.3(5) 19_665 .
O2 O2 H2A 138.3 2_655 .
O2 O2 H2A 161.7 3_665 .
Co3 O2 H2A 101.7 19_665 .
Zn3 O2 H2A 101.7 19_665 .
Zn1 O2 H2A 101.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn2 O1 1.937(3) 18_654
Zn2 O1 1.937(3) .
Zn2 N1 2.041(3) 18_654
Zn2 N1 2.041(3) .
Zn3 O2 1.931(6) 21
Zn3 O2 1.931(6) 19_665
Zn3 O2 1.931(6) 20_565
Zn3 N4 2.012(3) 2_665
Zn3 N4 2.012(3) 3_565
Zn3 N4 2.012(3) .
Zn1 O2 1.961(6) 3_665
Zn1 O2 1.961(6) 2_655
Zn1 O2 1.961(6) .
Zn1 O1 1.961(3) 3_665
Zn1 O1 1.961(3) 2_655
Zn1 O1 1.961(3) .
N1 C8 1.321(4) .
N1 N2 1.365(4) .
C6 C7 1.402(5) .
C6 C1 1.426(5) .
C6 C5 1.436(5) .
O1 H1A 0.839(10) .
N2 N3 1.296(5) .
N4 C8 1.332(5) .
N4 N3 1.362(4) .
C7 C5 1.402(5) 19_665
C7 C8 1.484(5) .
C5 C7 1.402(5) 19_665
C5 C4 1.430(5) .
C3 C4 1.357(5) .
C3 C2 1.420(5) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C2 C1 1.351(5) .
C2 H2 0.9300 .
C1 H1 0.9300 .
O2 O2 0.691(14) 2_655
O2 O2 0.691(14) 3_665
O2 Co3 1.931(6) 19_665
O2 Zn3 1.931(6) 19_665
O2 H2A 0.8474 .
