#------------------------------------------------------------------------------
#$Date: 2019-11-24 23:33:25 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/70/4517051.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_4517051
loop_
_publ_author_name
'Di Salvo, Florencia'
'Teixidor, Francesc'
'Viñas, Clara'
'Planas, José Giner'
'Light, Mark E.'
'Hursthouse, Michael B.'
'Aliaga-Alcalde, Núria'
_publ_section_title
;
 Metallosupramolecular Chemistry of Novel Chiral closo-o-Carboranylalcohol
 Pyridine and Quinoline Ligands: Syntheses, Characterization, and
 Properties of Cobalt Complexes
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5720
_journal_paper_doi               10.1021/cg301249a
_journal_volume                  12
_journal_year                    2012
_chemical_compound_source        'Jose Giner Planas'
_chemical_formula_moiety         'C16 H34 B20 Cl2 Co N2 O2, 2(C H4 O)'
_chemical_formula_sum            'C18 H42 B20 Cl2 Co N2 O4'
_chemical_formula_weight         696.57
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.545(4)
_cell_length_b                   13.040(3)
_cell_length_c                   14.563(3)
_cell_measurement_reflns_used    9346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     3521.7(13)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics
;
Images generated using CrystalMaker: a crystal and molecular 
structures program for Mac and Windows. CrystalMaker Software Ltd, 
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20666
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+3.2621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3875
_reflns_number_total             4030
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg301249a_si_002.cif
_cod_data_source_block           3a2MeOH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3521.8(12)
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4517051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
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 0.7500 0.7500 0.24400(2) 0.01508(11) Uani 1 2 d S
Cl1 Cl 0.66933(3) 0.68679(4) 0.35784(3) 0.02001(12) Uani 1 1 d .
O1 O 0.66406(7) 0.71982(11) 0.13799(10) 0.0167(3) Uani 1 1 d .
H91 H 0.6760(15) 0.688(2) 0.0989(19) 0.029(8) Uiso 1 1 d .
N1 N 0.71424(9) 0.89631(12) 0.19640(11) 0.0157(3) Uani 1 1 d .
C1 C 0.54530(10) 0.79990(15) 0.13635(13) 0.0154(4) Uani 1 1 d .
C2 C 0.52313(11) 0.70402(16) 0.20383(14) 0.0193(4) Uani 1 1 d .
H2 H 0.5653 0.6495 0.2294 0.023 Uiso 1 1 calc R
C3 C 0.62516(10) 0.80528(15) 0.10412(13) 0.0157(4) Uani 1 1 d .
H3 H 0.6254 0.8013 0.0355 0.019 Uiso 1 1 calc R
C4 C 0.66300(10) 0.90296(15) 0.13136(13) 0.0158(4) Uani 1 1 d .
C5 C 0.64807(11) 0.99374(16) 0.08529(15) 0.0205(4) Uani 1 1 d .
H5 H 0.6114 0.9959 0.0397 0.025 Uiso 1 1 calc R
C6 C 0.68694(11) 1.08073(16) 0.10635(16) 0.0234(5) Uani 1 1 d .
H6 H 0.6778 1.1436 0.0756 0.028 Uiso 1 1 calc R
C7 C 0.73964(11) 1.07428(16) 0.17335(15) 0.0230(4) Uani 1 1 d .
H7 H 0.7672 1.1330 0.1893 0.028 Uiso 1 1 calc R
C8 C 0.75187(11) 0.98192(15) 0.21674(15) 0.0194(4) Uani 1 1 d .
H8 H 0.7882 0.9784 0.2627 0.023 Uiso 1 1 calc R
B3 B 0.50036(13) 0.69667(18) 0.08995(17) 0.0203(5) Uani 1 1 d .
H3A H 0.5244 0.6419 0.0392 0.024 Uiso 1 1 calc R
B4 B 0.47732(12) 0.82514(18) 0.06029(16) 0.0185(5) Uani 1 1 d .
H4 H 0.4857 0.8557 -0.0108 0.022 Uiso 1 1 calc R
B5 B 0.49123(12) 0.90403(18) 0.15826(16) 0.0185(5) Uani 1 1 d .
H5A H 0.5085 0.9860 0.1512 0.022 Uiso 1 1 calc R
B6 B 0.52352(13) 0.82557(18) 0.24916(15) 0.0181(4) Uani 1 1 d .
H6A H 0.5625 0.8547 0.3017 0.022 Uiso 1 1 calc R
B7 B 0.44082(13) 0.6556(2) 0.17797(18) 0.0236(5) Uani 1 1 d .
H7A H 0.4249 0.5731 0.1851 0.028 Uiso 1 1 calc R
B8 B 0.40855(13) 0.73389(19) 0.08632(17) 0.0208(5) Uani 1 1 d .
H8A H 0.3708 0.7040 0.0326 0.025 Uiso 1 1 calc R
B9 B 0.40289(12) 0.86184(18) 0.12955(16) 0.0194(5) Uani 1 1 d .
H9 H 0.3607 0.9163 0.1041 0.023 Uiso 1 1 calc R
B10 B 0.43194(12) 0.8626(2) 0.24646(17) 0.0211(5) Uani 1 1 d .
H10 H 0.4093 0.9173 0.2983 0.025 Uiso 1 1 calc R
B11 B 0.45511(13) 0.7344(2) 0.27610(17) 0.0231(5) Uani 1 1 d .
H11 H 0.4486 0.7037 0.3474 0.028 Uiso 1 1 calc R
B12 B 0.38051(13) 0.75753(19) 0.20190(17) 0.0223(5) Uani 1 1 d .
H12 H 0.3236 0.7431 0.2243 0.027 Uiso 1 1 calc R
O2 O 0.79040(9) 0.61493(12) 0.49936(10) 0.0214(3) Uani 1 1 d .
H92 H 0.7635(17) 0.641(2) 0.463(2) 0.049(9) Uiso 1 1 d .
C9 C 0.82954(13) 0.53316(18) 0.45765(17) 0.0303(5) Uani 1 1 d .
H9A H 0.8608 0.5607 0.4093 0.045 Uiso 1 1 calc R
H9B H 0.7956 0.4839 0.4309 0.045 Uiso 1 1 calc R
H9C H 0.8591 0.4988 0.5041 0.045 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
N1 Co1 N1 142.12(9) 2_665 .
N1 Co1 O1 80.86(6) 2_665 .
N1 Co1 O1 73.39(6) . .
N1 Co1 O1 73.39(6) 2_665 2_665
N1 Co1 O1 80.86(6) . 2_665
O1 Co1 O1 93.52(8) . 2_665
N1 Co1 Cl1 109.89(5) 2_665 2_665
N1 Co1 Cl1 96.42(5) . 2_665
O1 Co1 Cl1 169.15(4) . 2_665
O1 Co1 Cl1 88.40(4) 2_665 2_665
N1 Co1 Cl1 96.42(5) 2_665 .
N1 Co1 Cl1 109.89(5) . .
O1 Co1 Cl1 88.40(4) . .
O1 Co1 Cl1 169.15(4) 2_665 .
Cl1 Co1 Cl1 91.71(3) 2_665 .
C3 O1 Co1 117.48(12) . .
C4 N1 C8 117.83(17) . .
C4 N1 Co1 120.38(13) . .
C8 N1 Co1 120.49(13) . .
C3 C1 C2 116.95(16) . .
C3 C1 B4 119.86(16) . .
C2 C1 B4 110.45(15) . .
C3 C1 B5 125.19(16) . .
C2 C1 B5 110.14(15) . .
B4 C1 B5 62.48(13) . .
C3 C1 B3 112.20(16) . .
C2 C1 B3 61.21(13) . .
B4 C1 B3 62.57(13) . .
B5 C1 B3 114.11(15) . .
C3 C1 B6 120.12(16) . .
C2 C1 B6 61.26(13) . .
B4 C1 B6 114.02(15) . .
B5 C1 B6 62.15(13) . .
B3 C1 B6 114.35(16) . .
C1 C2 B11 112.39(16) . .
C1 C2 B7 112.11(16) . .
B11 C2 B7 63.48(14) . .
C1 C2 B3 61.66(12) . .
B11 C2 B3 115.58(16) . .
B7 C2 B3 62.76(14) . .
C1 C2 B6 61.72(12) . .
B11 C2 B6 63.08(14) . .
B7 C2 B6 115.69(16) . .
B3 C2 B6 115.13(16) . .
O1 C3 C4 109.63(15) . .
O1 C3 C1 110.15(16) . .
C4 C3 C1 113.71(16) . .
N1 C4 C5 122.43(18) . .
N1 C4 C3 117.39(17) . .
C5 C4 C3 120.02(17) . .
C6 C5 C4 119.33(19) . .
C5 C6 C7 118.4(2) . .
C8 C7 C6 119.5(2) . .
N1 C8 C7 122.47(19) . .
C2 B3 C1 57.13(12) . .
C2 B3 B8 104.49(17) . .
C1 B3 B8 105.23(16) . .
C2 B3 B7 58.08(13) . .
C1 B3 B7 104.71(17) . .
B8 B3 B7 60.41(14) . .
C2 B3 B4 103.95(16) . .
C1 B3 B4 58.40(12) . .
B8 B3 B4 60.30(13) . .
B7 B3 B4 108.05(17) . .
C1 B4 B9 104.90(16) . .
C1 B4 B5 58.98(12) . .
B9 B4 B5 60.06(13) . .
C1 B4 B3 59.02(12) . .
B9 B4 B3 107.59(17) . .
B5 B4 B3 108.34(16) . .
C1 B4 B8 105.12(16) . .
B9 B4 B8 60.23(13) . .
B5 B4 B8 108.60(17) . .
B3 B4 B8 59.55(13) . .
C1 B5 B10 104.79(16) . .
C1 B5 B6 59.11(12) . .
B10 B5 B6 59.63(13) . .
C1 B5 B9 104.45(16) . .
B10 B5 B9 60.35(13) . .
B6 B5 B9 107.91(17) . .
C1 B5 B4 58.55(12) . .
B10 B5 B4 108.34(17) . .
B6 B5 B4 108.27(16) . .
B9 B5 B4 59.90(13) . .
C2 B6 C1 57.01(12) . .
C2 B6 B10 103.86(16) . .
C1 B6 B10 104.90(16) . .
C2 B6 B5 104.11(15) . .
C1 B6 B5 58.74(12) . .
B10 B6 B5 60.13(13) . .
C2 B6 B11 57.72(13) . .
C1 B6 B11 104.30(16) . .
B10 B6 B11 60.17(14) . .
B5 B6 B11 107.94(16) . .
C2 B7 B12 104.19(17) . .
C2 B7 B3 59.16(13) . .
B12 B7 B3 107.95(17) . .
C2 B7 B11 58.14(13) . .
B12 B7 B11 60.18(14) . .
B3 B7 B11 108.22(17) . .
C2 B7 B8 104.77(17) . .
B12 B7 B8 60.38(14) . .
B3 B7 B8 59.70(14) . .
B11 B7 B8 108.64(18) . .
B3 B8 B7 59.89(13) . .
B3 B8 B4 60.14(13) . .
B7 B8 B4 107.51(16) . .
B3 B8 B9 107.58(16) . .
B7 B8 B9 106.91(17) . .
B4 B8 B9 59.62(13) . .
B3 B8 B12 107.38(16) . .
B7 B8 B12 59.48(14) . .
B4 B8 B12 107.03(17) . .
B9 B8 B12 59.36(14) . .
B12 B9 B4 108.26(16) . .
B12 B9 B5 108.29(16) . .
B4 B9 B5 60.04(13) . .
B12 B9 B10 60.48(14) . .
B4 B9 B10 107.97(16) . .
B5 B9 B10 59.74(13) . .
B12 B9 B8 60.38(14) . .
B4 B9 B8 60.15(13) . .
B5 B9 B8 108.53(16) . .
B10 B9 B8 108.86(17) . .
B6 B10 B5 60.24(13) . .
B6 B10 B11 60.37(13) . .
B5 B10 B11 108.18(17) . .
B6 B10 B9 108.05(16) . .
B5 B10 B9 59.91(13) . .
B11 B10 B9 107.41(17) . .
B6 B10 B12 108.14(17) . .
B5 B10 B12 107.49(17) . .
B11 B10 B12 59.86(14) . .
B9 B10 B12 59.32(13) . .
C2 B11 B10 104.45(17) . .
C2 B11 B7 58.38(13) . .
B10 B11 B7 108.18(17) . .
C2 B11 B12 103.99(17) . .
B10 B11 B12 60.41(14) . .
B7 B11 B12 59.68(14) . .
C2 B11 B6 59.20(13) . .
B10 B11 B6 59.46(14) . .
B7 B11 B6 108.33(17) . .
B12 B11 B6 107.85(17) . .
B9 B12 B7 108.15(17) . .
B9 B12 B11 108.00(16) . .
B7 B12 B11 60.14(14) . .
B9 B12 B8 60.26(14) . .
B7 B12 B8 60.14(14) . .
B11 B12 B8 108.41(17) . .
B9 B12 B10 60.20(14) . .
B7 B12 B10 108.00(16) . .
B11 B12 B10 59.73(14) . .
B8 B12 B10 108.54(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.1355(17) 2_665
Co1 N1 2.1355(17) .
Co1 O1 2.2535(15) .
Co1 O1 2.2535(15) 2_665
Co1 Cl1 2.3804(6) 2_665
Co1 Cl1 2.3804(6) .
O1 C3 1.416(2) .
N1 C4 1.344(2) .
N1 C8 1.349(3) .
C1 C3 1.555(3) .
C1 C2 1.643(3) .
C1 B4 1.710(3) .
C1 B5 1.718(3) .
C1 B3 1.721(3) .
C1 B6 1.725(3) .
C2 B11 1.690(3) .
C2 B7 1.694(3) .
C2 B3 1.714(3) .
C2 B6 1.717(3) .
C3 C4 1.508(3) .
C4 C5 1.389(3) .
C5 C6 1.379(3) .
C6 C7 1.384(3) .
C7 C8 1.379(3) .
B3 B8 1.771(3) .
B3 B7 1.775(4) .
B3 B4 1.782(3) .
B4 B9 1.775(3) .
B4 B5 1.778(3) .
B4 B8 1.785(3) .
B5 B10 1.775(3) .
B5 B6 1.777(3) .
B5 B9 1.778(3) .
B6 B10 1.766(3) .
B6 B11 1.782(3) .
B7 B12 1.772(4) .
B7 B11 1.780(4) .
B7 B8 1.784(3) .
B8 B9 1.786(3) .
B8 B12 1.788(4) .
B9 B12 1.770(3) .
B9 B10 1.786(3) .
B10 B11 1.779(4) .
B10 B12 1.791(4) .
B11 B12 1.781(3) .
O2 C9 1.426(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 H91 O2 0.74(3) 1.84(3) 2.581(2) 176(3) 8_755
O2 H92 Cl1 0.81(3) 2.40(3) 3.1887(17) 168(3) .
