#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:24:46 +0100 (Thu 24 de Mar de 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504210.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_4504210
loop_
_publ_author_name
'Zhang, Xian-Ming'
'Zheng, Yan-Zhen'
'Li, Cui-Rui'
'Zhang, Wei-Xiong'
'Chen, Xiao-Ming'
_publ_section_title
;
 Unprecedented (3,9)-Connected (42.6)3(46.621.89) Net Constructed by
 Trinuclear Mixed-Valence Cobalt Clusters
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              980
_journal_paper_doi               10.1021/cg070038o
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C21 H12 Co3 N3 O14'
_chemical_formula_weight         707.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_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                   17.122(3)
_cell_length_b                   17.122(3)
_cell_length_c                   12.530(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3181.2(13)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex CCD Diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3136
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_T_max  0.9097
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1997'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.092
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0497
_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/[\s^2^(Fo^2^)+(0.0555P)^2^+22.5014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                546
_reflns_number_total             694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070038osi20070306_081724.cif
_cod_data_source_block           100_K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3181.2(12)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4504210
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
Co1 Co 0.0000 0.12169(5) 0.2500 0.0135(3) Uani 1 2 d S
O1 O 0.0000 0.0000 0.2500 0.0135(3) Uani 1 6 d S
O2 O 0.1748(2) 0.1027(2) 0.3606(3) 0.0192(8) Uani 1 1 d .
O3 O 0.0968(2) 0.1766(2) 0.3686(3) 0.0183(8) Uani 1 1 d .
N1 N 0.3333 0.4192(3) 0.4167 0.0132(12) Uani 1 2 d S
C1 C 0.2567(3) 0.3393(3) 0.4091(4) 0.0146(11) Uani 1 1 d .
H1A H 0.2012 0.3393 0.4070 0.018 Uiso 1 1 calc R
C2 C 0.2537(3) 0.2570(3) 0.4042(4) 0.0130(10) Uani 1 1 d .
C3 C 0.3333 0.2559(4) 0.4167 0.0166(15) Uani 1 2 d S
H3A H 0.3333 0.2005 0.4167 0.020 Uiso 1 2 calc SR
C4 C 0.1675(3) 0.1714(3) 0.3762(4) 0.0161(11) Uani 1 1 d .
O1W O 0.0000 0.0000 0.5000 0.046(3) Uani 1 6 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0065(5) 0.0085(4) 0.0249(6) -0.00037(19) -0.0007(4) 0.0033(2)
O1 0.0065(5) 0.0085(4) 0.0249(6) -0.00037(19) -0.0007(4) 0.0033(2)
O2 0.0138(18) 0.0120(18) 0.033(2) -0.0084(16) -0.0115(16) 0.0076(15)
O3 0.0109(17) 0.0131(17) 0.032(2) -0.0056(15) -0.0072(15) 0.0069(15)
N1 0.011(3) 0.012(2) 0.016(3) -0.0001(12) 0.000(2) 0.0057(14)
C1 0.010(2) 0.012(2) 0.020(3) -0.001(2) 0.001(2) 0.004(2)
C2 0.012(2) 0.014(2) 0.014(3) -0.0003(19) -0.0037(19) 0.007(2)
C3 0.019(4) 0.012(2) 0.021(4) -0.0021(15) -0.004(3) 0.0094(19)
C4 0.013(2) 0.012(2) 0.020(3) 0.000(2) -0.001(2) 0.004(2)
O1W 0.047(4) 0.047(4) 0.044(7) 0.000 0.000 0.023(2)
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'
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
O2 Co1 O2 178.38(18) 2 4
O2 Co1 O3 88.28(14) 2 6
O2 Co1 O3 91.64(14) 4 6
O2 Co1 O3 91.64(14) 2 .
O2 Co1 O3 88.28(14) 4 .
O3 Co1 O3 173.84(18) 6 .
O2 Co1 O1 90.81(9) 2 .
O2 Co1 O1 90.81(9) 4 .
O3 Co1 O1 93.08(9) 6 .
O3 Co1 O1 93.08(9) . .
O2 Co1 N1 89.19(9) 2 31
O2 Co1 N1 89.19(9) 4 31
O3 Co1 N1 86.92(9) 6 31
O3 Co1 N1 86.92(9) . 31
O1 Co1 N1 180.0 . 31
Co1 O1 Co1 120.0 2 3
Co1 O1 Co1 120.0 2 .
Co1 O1 Co1 120.0 3 .
C4 O2 Co1 134.0(3) . 3
C4 O3 Co1 127.0(3) . .
C1 N1 C1 116.1(6) 12 .
C1 N1 Co1 121.9(3) 12 31
C1 N1 Co1 121.9(3) . 31
N1 C1 C2 123.9(5) . .
N1 C1 H1A 118.0 . .
C2 C1 H1A 118.0 . .
C3 C2 C1 118.2(5) . .
C3 C2 C4 120.4(5) . .
C1 C2 C4 121.2(4) . .
C2 C3 C2 119.2(7) . 12
C2 C3 H3A 120.4 . .
C2 C3 H3A 120.4 12 .
O2 C4 O3 126.9(4) . .
O2 C4 C2 115.9(4) . .
O3 C4 C2 117.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.060(3) 2
Co1 O2 2.060(3) 4
Co1 O3 2.069(3) 6
Co1 O3 2.069(3) .
Co1 O1 2.0836(9) .
Co1 N1 2.154(5) 31
O1 Co1 2.0836(9) 2
O1 Co1 2.0835(9) 3
O2 C4 1.258(6) .
O2 Co1 2.060(3) 3
O3 C4 1.261(6) .
N1 C1 1.343(5) 12
N1 C1 1.343(5) .
N1 Co1 2.154(5) 31
C1 C2 1.387(7) .
C1 H1A 0.9500 .
C2 C3 1.381(6) .
C2 C4 1.512(6) .
C3 C2 1.381(6) 12
C3 H3A 0.9500 .
