#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:29:48 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/95/4349536.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_4349536
loop_
_publ_author_name
'Kim, Saet Byeol'
'Kim, Jeung Yoon'
'Jeong, Nak Cheon'
'Ok, Kang Min'
_publ_section_title
;
 Anisotropic Li+ ion conductivity in a large single crystal of a Co(iii)
 coordination complex
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              79
_journal_paper_doi               10.1039/C6QI00314A
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C14 H10 Co N2 Na O10'
_chemical_formula_weight         448.16
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-04-24 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.564(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0209(10)
_cell_length_b                   9.5023(10)
_cell_length_c                   12.8892(10)
_cell_measurement_reflns_used    3002
_cell_measurement_temperature    173.0(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.666
_cell_volume                     1574.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38746
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_min         2.666
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                3002
_reflns_number_total             3949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6qi00314a2.cif
_cod_data_source_block           NaCo
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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        1574.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_calc_flag
Co1 Co 0.75948(2) 0.04479(3) 0.23412(2) 0.01482(8) Uani 1 d
Na1 Na 0.76786(6) 0.46056(8) 0.31331(7) 0.02118(18) Uani 1 d
O1 O 0.81647(10) 0.22684(14) 0.28873(11) 0.0187(3) Uani 1 d
O2 O 0.96361(11) 0.33487(16) 0.39543(12) 0.0262(3) Uani 1 d
O3 O 0.73566(10) -0.15051(14) 0.19813(11) 0.0192(3) Uani 1 d
O4 O 0.82140(11) -0.35586(15) 0.22623(12) 0.0242(3) Uani 1 d
O5 O 0.76499(10) 0.41769(14) 0.59082(11) 0.0181(3) Uani 1 d
O6 O 0.66355(11) 0.35657(15) 0.41250(11) 0.0229(3) Uani 1 d
O7 O 0.72128(10) 0.01904(15) 0.35914(11) 0.0183(3) Uani 1 d
O8 O 0.58510(11) 0.03815(15) 0.40704(11) 0.0228(3) Uani 1 d
OW1 O 0.62317(14) 0.4657(2) 0.14692(15) 0.0293(4) Uani 1 d
OW2 O 0.82517(14) 0.6172(2) 0.46881(14) 0.0287(4) Uani 1 d
N1 N 0.89604(12) -0.01151(18) 0.30776(13) 0.0152(3) Uani 1 d
N2 N 0.62415(12) 0.39517(17) 0.66134(13) 0.0150(3) Uani 1 d
C1 C 0.96766(14) 0.0861(2) 0.36118(15) 0.0160(4) Uani 1 d
C2 C 1.07078(15) 0.0466(2) 0.41654(16) 0.0199(4) Uani 1 d
H2 H 1.1222 0.1125 0.4536 0.024 Uiso 1 calc
C3 C 1.09487(16) -0.0960(2) 0.41472(16) 0.0227(5) Uani 1 d
H3 H 1.1636 -0.1252 0.4508 0.027 Uiso 1 calc
C4 C 1.01836(16) -0.1942(2) 0.36033(16) 0.0212(4) Uani 1 d
H4 H 1.0345 -0.2891 0.3604 0.025 Uiso 1 calc
C5 C 0.91675(15) -0.1469(2) 0.30561(15) 0.0166(4) Uani 1 d
C6 C 0.91630(15) 0.2277(2) 0.35000(15) 0.0181(4) Uani 1 d
C7 C 0.81888(15) -0.2295(2) 0.23902(15) 0.0177(4) Uani 1 d
C8 C 0.59160(14) 0.3550(2) 0.55332(15) 0.0148(4) Uani 1 d
C9 C 0.49144(15) 0.3060(2) 0.49786(16) 0.0182(4) Uani 1 d
H9 H 0.4667 0.2789 0.4223 0.022 Uiso 1 calc
C10 C 0.42806(15) 0.2981(2) 0.55791(17) 0.0201(4) Uani 1 d
H10 H 0.3607 0.2635 0.5225 0.024 Uiso 1 calc
C11 C 0.46458(15) 0.3415(2) 0.67037(17) 0.0198(4) Uani 1 d
H11 H 0.4223 0.3371 0.7104 0.024 Uiso 1 calc
C12 C 0.56528(14) 0.3914(2) 0.72081(16) 0.0156(4) Uani 1 d
C13 C 0.67698(15) 0.3750(2) 0.51148(16) 0.0170(4) Uani 1 d
C14 C 0.62587(15) 0.0520(2) 0.33929(16) 0.0174(4) Uani 1 d
HW21 H 0.885(2) 0.633(3) 0.496(2) 0.045(9) Uiso 1 d
HW22 H 0.813(3) 0.570(4) 0.509(3) 0.064(12) Uiso 1 d
HW12 H 0.633(3) 0.479(3) 0.099(3) 0.059(12) Uiso 1 d
HW11 H 0.566(3) 0.476(3) 0.137(3) 0.056(10) Uiso 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
N2 Co1 N1 178.79(7) 4_565 .
N2 Co1 O7 83.67(6) 4_565 .
N1 Co1 O7 96.46(6) . .
N2 Co1 O3 97.64(6) 4_565 .
N1 Co1 O3 83.56(7) . .
O7 Co1 O3 89.98(6) . .
N2 Co1 O5 83.18(6) 4_565 4_565
N1 Co1 O5 96.70(6) . 4_565
O7 Co1 O5 166.83(6) . 4_565
O3 Co1 O5 90.98(6) . 4_565
N2 Co1 O1 95.79(6) 4_565 .
N1 Co1 O1 83.01(6) . .
O7 Co1 O1 91.27(6) . .
O3 Co1 O1 166.57(6) . .
O5 Co1 O1 90.83(6) 4_565 .
OW1 Na1 O4 82.50(7) . 1_565
OW1 Na1 OW2 130.87(7) . .
O4 Na1 OW2 82.68(6) 1_565 .
OW1 Na1 O1 95.10(7) . .
O4 Na1 O1 117.70(6) 1_565 .
OW2 Na1 O1 132.97(6) . .
OW1 Na1 O6 90.41(7) . .
O4 Na1 O6 154.23(6) 1_565 .
OW2 Na1 O6 83.42(6) . .
O1 Na1 O6 87.50(5) . .
OW1 Na1 O2 137.30(7) . .
O4 Na1 O2 92.60(5) 1_565 .
OW2 Na1 O2 89.92(6) . .
O1 Na1 O2 50.18(5) . .
O6 Na1 O2 108.99(5) . .
OW1 Na1 C6 118.13(7) . .
O4 Na1 C6 107.08(6) 1_565 .
OW2 Na1 C6 110.99(6) . .
O1 Na1 C6 25.67(5) . .
O6 Na1 C6 98.13(6) . .
O2 Na1 C6 24.56(5) . .
C6 O1 Co1 114.66(12) . .
C6 O1 Na1 102.03(12) . .
Co1 O1 Na1 142.27(7) . .
C6 O2 Na1 84.95(12) . .
C7 O3 Co1 114.73(12) . .
C7 O4 Na1 129.48(13) . 1_545
C13 O5 Co1 114.93(12) . 4_566
C13 O6 Na1 126.76(13) . .
C14 O7 Co1 114.75(12) . .
C5 N1 C1 124.03(17) . .
C5 N1 Co1 117.60(13) . .
C1 N1 Co1 118.36(14) . .
C12 N2 C8 124.04(16) . .
C12 N2 Co1 117.70(13) . 4_566
C8 N2 Co1 118.24(13) . 4_566
N1 C1 C2 119.45(19) . .
N1 C1 C6 109.79(16) . .
C2 C1 C6 130.75(18) . .
C1 C2 C3 117.62(19) . .
C4 C3 C2 121.25(19) . .
C3 C4 C5 118.02(19) . .
N1 C5 C4 119.60(18) . .
N1 C5 C7 111.05(16) . .
C4 C5 C7 129.35(19) . .
O2 C6 O1 122.59(19) . .
O2 C6 C1 123.28(17) . .
O1 C6 C1 114.13(17) . .
O2 C6 Na1 70.49(12) . .
O1 C6 Na1 52.30(10) . .
C1 C6 Na1 165.36(13) . .
O4 C7 O3 125.61(19) . .
O4 C7 C5 121.34(18) . .
O3 C7 C5 113.05(17) . .
N2 C8 C9 119.34(17) . .
N2 C8 C13 110.33(16) . .
C9 C8 C13 130.32(18) . .
C8 C9 C10 118.29(18) . .
C11 C10 C9 120.73(18) . .
C12 C11 C10 118.22(19) . .
N2 C12 C11 119.36(18) . .
N2 C12 C14 110.05(16) . 4_566
C11 C12 C14 130.59(18) . 4_566
O6 C13 O5 124.07(18) . .
O6 C13 C8 122.74(17) . .
O5 C13 C8 113.16(16) . .
O8 C14 O7 124.83(18) . .
O8 C14 C12 121.42(17) . 4_565
O7 C14 C12 113.74(17) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.8392(15) 4_565
Co1 N1 1.8439(16) .
Co1 O7 1.9062(13) .
Co1 O3 1.9097(14) .
Co1 O5 1.9128(13) 4_565
Co1 O1 1.9175(14) .
Na1 OW1 2.2889(18) .
Na1 O4 2.3538(17) 1_565
Na1 OW2 2.3646(19) .
Na1 O1 2.3811(16) .
Na1 O6 2.4988(16) .
Na1 O2 2.7852(17) .
Na1 C6 2.943(2) .
O1 C6 1.304(2) .
O2 C6 1.228(2) .
O3 C7 1.308(2) .
O4 C7 1.215(2) .
O4 Na1 2.3538(16) 1_545
O5 C13 1.313(2) .
O5 Co1 1.9128(13) 4_566
O6 C13 1.225(2) .
O7 C14 1.296(2) .
O8 C14 1.227(2) .
N1 C5 1.322(3) .
N1 C1 1.338(2) .
N2 C12 1.333(2) .
N2 C8 1.336(2) .
N2 Co1 1.8391(15) 4_566
C1 C2 1.384(3) .
C1 C6 1.506(3) .
C2 C3 1.398(3) .
C3 C4 1.383(3) .
C4 C5 1.388(3) .
C5 C7 1.514(3) .
C8 C9 1.378(3) .
C8 C13 1.509(3) .
C9 C10 1.394(3) .
C10 C11 1.393(3) .
C11 C12 1.381(3) .
C12 C14 1.518(3) 4_566
C14 C12 1.518(3) 4_565
