#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:29:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180041 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/35/7033509.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_7033509
loop_
_publ_author_name
'Hazari, Alokesh'
'Kanta Das, Lakshmi'
'Kadam, Ramakant M.'
'Bauzá, Antonio'
'Frontera, Antonio'
'Ghosh, Ashutosh'
_publ_section_title
;
 Unprecedented structural variations in trinuclear mixed valence
 Co(ii/iii) complexes: theoretical studies, pnicogen bonding interactions
 and catecholase-like activities.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3862
_journal_page_last               3876
_journal_paper_doi               10.1039/c4dt03446e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C34 H40 Co3 N16 O8'
_chemical_formula_sum            'C34 H40 Co3 N16 O8'
_chemical_formula_weight         977.61
_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
_audit_update_record
;
2014-12-17 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.395(5)
_cell_angle_beta                 101.926(5)
_cell_angle_gamma                99.741(5)
_cell_formula_units_Z            1
_cell_length_a                   9.270(5)
_cell_length_b                   9.533(5)
_cell_length_c                   12.660(5)
_cell_measurement_reflns_used    13270
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      1.74
_cell_volume                     1018.8(9)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0188
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13270
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Square
_exptl_crystal_F_000             501
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5985
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0318
_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)+(0.0502P)²+0.2330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                5110
_reflns_number_total             5985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03446e2.cif
_cod_data_source_block           2
_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/RSC/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/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033508--7033510.cif.
;
_cod_database_code               7033509
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
Co1 Co 1.0000 0.0000 0.0000 0.02481(7) Uani 1 2 d S
Co2 Co 0.99534(2) 0.02505(2) 0.251247(16) 0.02676(7) Uani 1 1 d .
O1 O 1.13698(15) -0.15016(14) -0.01737(11) 0.0359(2) Uani 1 1 d D
O30 O 0.88718(12) -0.09456(12) 0.09692(9) 0.0284(2) Uani 1 1 d .
O10 O 0.86617(14) 0.15556(14) 0.22870(9) 0.0355(2) Uani 1 1 d .
N9 N 0.5971(2) -0.1450(3) 0.2439(2) 0.0792(7) Uani 1 1 d .
N2 N 0.83644(17) -0.26305(17) -0.21589(12) 0.0374(3) Uani 1 1 d .
N18 N 1.09801(15) 0.16274(17) 0.40375(11) 0.0334(3) Uani 1 1 d .
N22 N 1.11542(16) -0.12315(17) 0.25492(12) 0.0341(3) Uani 1 1 d .
O2 O 1.4336(3) -0.0193(3) 0.0918(2) 0.1008(8) Uani 1 1 d D
N8 N 0.72711(17) -0.11195(19) 0.27687(13) 0.0414(3) Uani 1 1 d .
C29 C 0.83260(18) -0.24414(17) 0.06622(14) 0.0309(3) Uani 1 1 d .
N7 N 0.86042(16) -0.08181(18) 0.31716(12) 0.0362(3) Uani 1 1 d .
N1 N 0.86720(16) -0.12629(15) -0.17778(11) 0.0318(3) Uani 1 1 d .
C17 C 1.0316(2) 0.2494(2) 0.46416(13) 0.0369(3) Uani 1 1 d .
H17 H 1.0834 0.2991 0.5407 0.044 Uiso 1 1 calc R
C16 C 0.88496(19) 0.27760(19) 0.42543(14) 0.0350(3) Uani 1 1 d .
N3 N 0.8051(3) -0.3918(2) -0.25135(16) 0.0625(5) Uani 1 1 d .
C28 C 0.6963(2) -0.31334(19) -0.01737(15) 0.0383(3) Uani 1 1 d .
H28 H 0.6403 -0.2555 -0.0486 0.046 Uiso 1 1 calc R
C15 C 0.8214(2) 0.3616(2) 0.50579(16) 0.0471(4) Uani 1 1 d .
H15 H 0.8695 0.3893 0.5833 0.056 Uiso 1 1 calc R
C11 C 0.81351(18) 0.23652(18) 0.30800(14) 0.0337(3) Uani 1 1 d .
C21 C 1.2726(2) -0.0767(3) 0.32693(17) 0.0496(5) Uani 1 1 d .
H21A H 1.3360 -0.0180 0.2948 0.060 Uiso 1 1 calc R
H21B H 1.3102 -0.1656 0.3273 0.060 Uiso 1 1 calc R
C23 C 1.0614(2) -0.2637(2) 0.19689(16) 0.0402(4) Uani 1 1 d .
H23 H 1.1232 -0.3283 0.2087 0.048 Uiso 1 1 calc R
C12 C 0.6837(2) 0.2885(2) 0.27515(17) 0.0474(4) Uani 1 1 d .
H12 H 0.6387 0.2684 0.1979 0.057 Uiso 1 1 calc R
C24 C 0.9149(2) -0.33129(19) 0.11547(16) 0.0380(4) Uani 1 1 d .
C20 C 1.2844(2) 0.0162(3) 0.44854(17) 0.0505(5) Uani 1 1 d .
H20A H 1.2109 -0.0372 0.4770 0.061 Uiso 1 1 calc R
H20B H 1.3849 0.0277 0.4964 0.061 Uiso 1 1 calc R
C27 C 0.6432(2) -0.4690(2) -0.05438(19) 0.0482(4) Uani 1 1 d .
H27 H 0.5527 -0.5151 -0.1115 0.058 Uiso 1 1 calc R
C19 C 1.2567(2) 0.1696(2) 0.45771(16) 0.0446(4) Uani 1 1 d .
H19A H 1.2828 0.2302 0.5378 0.054 Uiso 1 1 calc R
H19B H 1.3227 0.2187 0.4217 0.054 Uiso 1 1 calc R
C25 C 0.8587(3) -0.4884(2) 0.0759(2) 0.0536(5) Uani 1 1 d .
H25 H 0.9136 -0.5477 0.1063 0.064 Uiso 1 1 calc R
C14 C 0.6894(3) 0.4036(3) 0.4719(2) 0.0563(5) Uani 1 1 d .
H14 H 0.6454 0.4547 0.5259 0.068 Uiso 1 1 calc R
C26 C 0.7237(3) -0.5557(2) -0.0072(2) 0.0568(5) Uani 1 1 d .
H26 H 0.6866 -0.6597 -0.0316 0.068 Uiso 1 1 calc R
C13 C 0.6223(2) 0.3687(3) 0.3558(2) 0.0567(5) Uani 1 1 d .
H13 H 0.5350 0.3999 0.3322 0.068 Uiso 1 1 calc R
H1B H 1.226(2) -0.111(3) 0.024(2) 0.085 Uiso 1 1 d D
H1A H 1.139(3) -0.158(3) -0.0864(15) 0.085 Uiso 1 1 d D
H2B H 1.497(3) -0.041(4) 0.139(2) 0.085 Uiso 1 1 d D
H2A H 1.425(2) -0.060(3) 0.0264(14) 0.085 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'
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
O30 Co1 O30 180.00(8) 2_755 .
O30 Co1 O1 86.00(5) 2_755 .
O30 Co1 O1 94.00(6) . .
O30 Co1 O1 94.00(5) 2_755 2_755
O30 Co1 O1 86.00(5) . 2_755
O1 Co1 O1 180.00(5) . 2_755
O30 Co1 N1 75.73(6) 2_755 .
O30 Co1 N1 104.27(6) . .
O1 Co1 N1 87.91(6) . .
O1 Co1 N1 92.09(6) 2_755 .
O30 Co1 N1 104.27(6) 2_755 2_755
O30 Co1 N1 75.73(6) . 2_755
O1 Co1 N1 92.09(6) . 2_755
O1 Co1 N1 87.91(6) 2_755 2_755
N1 Co1 N1 180.00(5) . 2_755
O10 Co2 O30 84.16(5) . .
O10 Co2 N18 90.47(6) . .
O30 Co2 N18 174.26(5) . .
O10 Co2 N7 93.00(7) . .
O30 Co2 N7 93.91(6) . .
N18 Co2 N7 88.38(7) . .
O10 Co2 N22 173.01(5) . .
O30 Co2 N22 88.86(6) . .
N18 Co2 N22 96.49(7) . .
N7 Co2 N22 87.81(7) . .
O10 Co2 N1 88.24(7) . 2_755
O30 Co2 N1 83.96(6) . 2_755
N18 Co2 N1 93.87(7) . 2_755
N7 Co2 N1 177.42(6) . 2_755
N22 Co2 N1 90.70(7) . 2_755
C29 O30 Co2 121.85(10) . .
C29 O30 Co1 121.54(9) . .
Co2 O30 Co1 103.86(6) . .
C11 O10 Co2 125.22(11) . .
N3 N2 N1 178.8(2) . .
C17 N18 C19 116.60(15) . .
C17 N18 Co2 122.56(12) . .
C19 N18 Co2 120.82(12) . .
C23 N22 C21 117.54(15) . .
C23 N22 Co2 122.22(12) . .
C21 N22 Co2 120.22(13) . .
N9 N8 N7 175.3(2) . .
O30 C29 C28 119.60(15) . .
O30 C29 C24 120.46(15) . .
C28 C29 C24 119.91(15) . .
N8 N7 Co2 119.67(12) . .
N2 N1 Co2 113.88(11) . 2_755
N2 N1 Co1 122.27(11) . .
Co2 N1 Co1 96.21(6) 2_755 .
N18 C17 C16 126.72(15) . .
C15 C16 C11 119.70(17) . .
C15 C16 C17 119.17(16) . .
C11 C16 C17 120.75(14) . .
C29 C28 C27 120.02(18) . .
C14 C15 C16 121.17(19) . .
O10 C11 C12 119.36(16) . .
O10 C11 C16 122.49(15) . .
C12 C11 C16 118.12(15) . .
N22 C21 C20 111.75(15) . .
N22 C23 C24 126.54(15) . .
C13 C12 C11 120.89(19) . .
C25 C24 C29 118.71(18) . .
C25 C24 C23 119.97(17) . .
C29 C24 C23 121.05(15) . .
C19 C20 C21 112.49(18) . .
C26 C27 C28 120.53(19) . .
N18 C19 C20 112.53(16) . .
C26 C25 C24 120.83(19) . .
C15 C14 C13 119.10(18) . .
C25 C26 C27 119.97(18) . .
C12 C13 C14 120.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O30 2.0610(12) 2_755
Co1 O30 2.0610(12) .
Co1 O1 2.0646(14) .
Co1 O1 2.0646(14) 2_755
Co1 N1 2.2032(15) .
Co1 N1 2.2032(15) 2_755
Co2 O10 1.9044(13) .
Co2 O30 1.9153(12) .
Co2 N18 1.9348(15) .
Co2 N7 1.9438(15) .
Co2 N22 1.9455(16) .
Co2 N1 2.0002(15) 2_755
O30 C29 1.342(2) .
O10 C11 1.3169(19) .
N9 N8 1.147(3) .
N2 N3 1.143(2) .
N2 N1 1.215(2) .
N18 C17 1.287(2) .
N18 C19 1.470(2) .
N22 C23 1.285(3) .
N22 C21 1.468(2) .
N8 N7 1.186(2) .
C29 C28 1.387(2) .
C29 C24 1.404(2) .
N1 Co2 2.0002(15) 2_755
C17 C16 1.443(3) .
C16 C15 1.404(2) .
C16 C11 1.407(2) .
C28 C27 1.388(3) .
C15 C14 1.374(3) .
C11 C12 1.406(3) .
C21 C20 1.515(3) .
C23 C24 1.440(3) .
C12 C13 1.377(3) .
C24 C25 1.404(3) .
C20 C19 1.504(3) .
C27 C26 1.379(3) .
C25 C26 1.374(3) .
C14 C13 1.392(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B O2 0.840(16) 1.877(18) 2.706(3) 169(3) .
O1 H1A O10 0.860(16) 1.800(17) 2.655(2) 173(3) 2_755
O2 H2B N9 0.847(17) 2.032(19) 2.854(4) 163(3) 1_655
O2 H2A O2 0.791(16) 2.376(8) 2.927(6) 127.7(10) 2_855
