#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:56:23 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180281 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/67/7116733.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_7116733
loop_
_publ_author_name
'Ru-Xin Yao'
'Xin Cui'
'Jun Wang'
'Xian-Ming Zhang'
_publ_section_title
;
 A homochiral magnet based on D3 symmetric [(NaO3)Co3] clusters: from
 spontaneous resolution to absolute chiral induction
;
_journal_name_full               Chem.Commun.
_journal_page_first              5108
_journal_paper_doi               10.1039/C5cc00003C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '0.5(C72 H54 Co6 N24 Na2 O24), N1 O3'
_chemical_formula_sum            'C36 H27 Co3 N13 Na O15'
_chemical_formula_weight         1081.48
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-10-31 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.1177(4)
_cell_length_b                   13.1177(4)
_cell_length_c                   16.0050(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2385.07(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4821
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.848
_diffrn_reflns_theta_min         3.891
_exptl_absorpt_coefficient_mu    8.839
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 619 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0831P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2071
_reflns_number_total             2197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00003c3.cif
_cod_data_source_block           b
_cod_original_cell_volume        2385.07(17)
_cod_database_code               7116733
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C2(H2), N2(H2A), C11(H11), C12(H12), N4(H4), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.04430(8) 0.52597(13) 0.09155(13) 0.0281(3) Uani 1 1 d . . .
Na1 Na 0.3333 0.6667 0.0931(4) 0.0240(8) Uani 1 3 d S T P
O3 O 0.1657(5) 0.5250(6) 0.1678(4) 0.0324(15) Uani 1 1 d . . .
O1 O 0.1720(6) 0.6588(7) 0.0202(5) 0.0404(16) Uani 1 1 d . . .
C7 C 0.1272(8) 0.4362(10) 0.2165(6) 0.036(2) Uani 1 1 d . . .
C1 C 0.0994(9) 0.6675(9) -0.0292(6) 0.036(2) Uani 1 1 d . . .
O4 O 0.0313(6) 0.3506(7) 0.2116(4) 0.0544(19) Uani 1 1 d . . .
O2 O -0.0074(7) 0.6187(8) -0.0128(4) 0.0494(19) Uani 1 1 d . . .
C9 C 0.1863(10) 0.3678(9) 0.3403(5) 0.050(2) Uani 1 1 d . . .
H9 H 0.1131 0.3006 0.3336 0.060 Uiso 1 1 calc R . .
C3 C 0.2509(8) 0.7856(8) -0.1352(5) 0.035(2) Uani 1 1 d . . .
H3 H 0.3085 0.7900 -0.0990 0.042 Uiso 1 1 calc R . .
C4 C 0.2877(8) 0.8386(9) -0.2186(6) 0.039(2) Uani 1 1 d . . .
C2 C 0.1410(9) 0.7321(9) -0.1087(6) 0.044(2) Uani 1 1 d . . .
H2 H 0.0854 0.7354 -0.1429 0.053 Uiso 1 1 calc R . .
C5 C 0.3957(9) 0.9139(10) -0.2496(6) 0.042(2) Uani 1 1 d . . .
N2 N 0.2114(8) 0.8180(10) -0.2828(4) 0.060(3) Uani 1 1 d . . .
H2A H 0.1360 0.7752 -0.2809 0.072 Uiso 1 1 calc R . .
N1 N 0.3868(7) 0.9390(7) -0.3303(5) 0.0404(19) Uani 1 1 d . . .
C11 C 0.3574(10) 0.4545(11) 0.4471(6) 0.048(3) Uani 1 1 d . . .
H11 H 0.4025 0.5308 0.4268 0.058 Uiso 1 1 calc R . .
N3 N 0.3830(8) 0.4088(9) 0.5162(5) 0.043(2) Uani 1 1 d . . .
C12 C 0.2967(10) 0.3001(10) 0.5186(7) 0.051(3) Uani 1 1 d . . .
H12 H 0.2914 0.2466 0.5589 0.062 Uiso 1 1 calc R . .
C6 C 0.2765(9) 0.8774(12) -0.3501(7) 0.059(3) Uani 1 1 d . . .
N4 N 0.2185(9) 0.2729(9) 0.4597(6) 0.063(3) Uani 1 1 d . . .
H4 H 0.1559 0.2058 0.4523 0.075 Uiso 1 1 calc R . .
C10 C 0.2546(9) 0.3688(11) 0.4136(6) 0.049(3) Uani 1 1 d . . .
C8 C 0.2153(12) 0.4491(10) 0.2838(6) 0.047(2) Uani 1 1 d . . .
H8 H 0.2901 0.5153 0.2844 0.056 Uiso 1 1 calc R . .
N5 N 0.0000 0.0000 0.425(2) 0.124(10) Uani 1 3 d S T P
O5 O -0.0124(15) 0.0832(12) 0.4393(17) 0.208(11) Uani 1 1 d . . .
H5 H 0.486(9) 0.935(8) -0.230(6) 0.04(3) 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
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O3 Co1 Na1 45.9(2) . .
O3 Co1 O1 91.7(2) . .
O3 Co1 O2 150.0(3) . .
O3 Co1 N1 103.7(3) . 5_455
O3 Co1 N3 110.5(4) . 6_554
O1 Co1 Na1 46.0(2) . .
O1 Co1 O2 59.4(3) . .
O2 Co1 Na1 105.3(2) . .
N1 Co1 Na1 126.6(3) 5_455 .
N1 Co1 O1 122.5(4) 5_455 .
N1 Co1 O2 87.3(3) 5_455 .
N1 Co1 N3 119.7(4) 5_455 6_554
N3 Co1 Na1 112.8(3) 6_554 .
N3 Co1 O1 104.8(4) 6_554 .
N3 Co1 O2 86.7(3) 6_554 .
Co1 Na1 Co1 119.993(4) . 3_565
Co1 Na1 Co1 119.995(4) 3_565 2_665
Co1 Na1 Co1 119.994(4) . 2_665
O3 Na1 Co1 96.61(17) . 2_665
O3 Na1 Co1 96.61(17) 2_665 3_565
O3 Na1 Co1 37.47(15) . .
O3 Na1 Co1 133.6(2) 2_665 .
O3 Na1 Co1 133.6(2) 3_565 2_665
O3 Na1 Co1 37.47(15) 3_565 3_565
O3 Na1 Co1 96.61(17) 3_565 .
O3 Na1 Co1 133.6(2) . 3_565
O3 Na1 Co1 37.47(15) 2_665 2_665
O3 Na1 O3 96.9(3) 3_565 2_665
O3 Na1 O3 96.9(3) 3_565 .
O3 Na1 O3 96.9(3) . 2_665
O3 Na1 O1 170.6(2) 3_565 2_665
O3 Na1 O1 75.91(17) 3_565 3_565
O3 Na1 O1 170.6(2) . 3_565
O3 Na1 O1 75.91(17) 2_665 2_665
O3 Na1 O1 90.0(2) . 2_665
O1 Na1 Co1 136.4(3) 2_665 3_565
O1 Na1 Co1 136.4(3) . 2_665
O1 Na1 Co1 92.7(2) . 3_565
O1 Na1 Co1 136.3(3) 3_565 .
O1 Na1 Co1 38.55(17) 3_565 3_565
O1 Na1 Co1 38.55(17) 2_665 2_665
O1 Na1 Co1 92.7(2) 2_665 .
O1 Na1 Co1 92.7(2) 3_565 2_665
O1 Na1 Co1 38.55(17) . .
O1 Na1 O3 90.0(2) 3_565 2_665
O1 Na1 O3 90.0(2) . 3_565
O1 Na1 O3 170.6(2) . 2_665
O1 Na1 O3 75.91(17) . .
O1 Na1 O1 97.9(3) . 2_665
O1 Na1 O1 97.9(3) 3_565 2_665
O1 Na1 O1 97.9(3) . 3_565
Co1 O3 Na1 96.7(3) . .
C7 O3 Co1 115.0(6) . .
C7 O3 Na1 144.1(6) . .
Co1 O1 Na1 95.4(3) . .
C1 O1 Co1 95.2(6) . .
C1 O1 Na1 169.2(7) . .
O3 C7 C8 113.4(9) . .
O4 C7 O3 124.4(9) . .
O4 C7 C8 122.1(10) . .
O1 C1 C2 120.2(9) . .
O2 C1 O1 121.3(9) . .
O2 C1 C2 118.4(9) . .
C1 O2 Co1 82.8(6) . .
C8 C9 C10 128.2(11) . .
C2 C3 C4 123.8(9) . .
C5 C4 C3 130.9(9) . .
C5 C4 N2 105.4(8) . .
N2 C4 C3 123.7(8) . .
C3 C2 C1 125.1(9) . .
N1 C5 C4 110.0(9) . .
C6 N2 C4 107.3(9) . .
C5 N1 Co1 127.6(8) . 6_664
C6 N1 Co1 125.5(7) . 6_664
C6 N1 C5 106.8(9) . .
C10 C11 N3 108.2(11) . .
C11 N3 Co1 130.0(8) . 5
C12 N3 Co1 126.3(7) . 5
C12 N3 C11 103.4(10) . .
N3 C12 N4 114.4(10) . .
N1 C6 N2 110.5(9) . .
C12 N4 C10 106.4(9) . .
C11 C10 C9 131.9(11) . .
N4 C10 C9 120.5(9) . .
N4 C10 C11 107.5(9) . .
C9 C8 C7 120.3(11) . .
O5 N5 O5 116.3(16) . 2
O5 N5 O5 116.3(16) 2 3
O5 N5 O5 116.3(16) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Na1 3.2840(9) .
Co1 O3 2.011(6) .
Co1 O1 2.056(7) .
Co1 O2 2.357(7) .
Co1 N1 2.017(8) 5_455
Co1 N3 2.023(9) 6_554
Na1 Co1 3.2840(9) 3_565
Na1 Co1 3.2839(9) 2_665
Na1 O3 2.373(7) .
Na1 O3 2.373(7) 3_565
Na1 O3 2.373(7) 2_665
Na1 O1 2.373(8) 2_665
Na1 O1 2.373(8) 3_565
Na1 O1 2.373(8) .
O3 C7 1.277(12) .
O1 C1 1.286(12) .
C7 O4 1.199(13) .
C7 C8 1.526(13) .
C1 O2 1.242(13) .
C1 C2 1.475(13) .
C9 C10 1.472(12) .
C9 C8 1.302(14) .
C3 C4 1.471(12) .
C3 C2 1.319(13) .
C4 C5 1.353(14) .
C4 N2 1.364(12) .
C5 N1 1.352(12) .
N2 C6 1.354(13) .
N1 Co1 2.017(8) 6_664
N1 C6 1.296(14) .
C11 N3 1.378(13) .
C11 C10 1.361(16) .
N3 Co1 2.023(9) 5
N3 C12 1.304(14) .
C12 N4 1.304(14) .
N4 C10 1.326(14) .
N5 O5 1.204(16) 3
N5 O5 1.204(16) 2
N5 O5 1.204(16) .
