#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:34:06 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/87/4348736.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_4348736
loop_
_publ_author_name
'Chen, Lei'
'Cui, Hui-Hui'
'Stavretis, Shelby E.'
'Hunter, Seth C.'
'Zhang, Yi-Quan'
'Chen, Xue-Tai'
'Sun, Yi-Chen'
'Wang, Zhenxing'
'Song, You'
'Podlesnyak, Andrey A.'
'Ouyang, Zhong-Wen'
'Xue, Zi-Ling'
_publ_section_title
;
 Slow Magnetic Relaxations in Cobalt(II) Tetranitrate Complexes. Studies
 of Magnetic Anisotropy by Inelastic Neutron Scattering and High-Frequency
 and High-Field EPR Spectroscopy.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12603
_journal_page_last               12617
_journal_paper_doi               10.1021/acs.inorgchem.6b01544
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '2(C24 H20 As), Co N4 O12'
_chemical_formula_sum            'C48 H40 As2 Co N4 O12'
_chemical_formula_weight         1073.61
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 107.022(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.327(3)
_cell_length_b                   11.2821(15)
_cell_length_c                   18.512(3)
_cell_measurement_reflns_used    5462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.19
_cell_volume                     4658.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX2 CCD detector'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16435
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  0.6762
_exptl_absorpt_correction_T_min  0.5985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0369P)²+1.4054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4437
_reflns_number_total             5736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01544_si_004.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_Hall     '-C 2yc  '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4348736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.340094(8) 0.306418(15) 0.150751(11) 0.04143(7) Uani 1 1 d . . .
C1 C 0.28668(8) 0.17988(16) 0.15429(11) 0.0449(4) Uani 1 1 d . . .
C2 C 0.24787(10) 0.19202(19) 0.19807(13) 0.0567(5) Uani 1 1 d . . .
H2 H 0.2484 0.2604 0.2263 0.068 Uiso 1 1 calc R . .
C3 C 0.20835(10) 0.1011(2) 0.19927(14) 0.0680(6) Uani 1 1 d . . .
H3 H 0.1817 0.1084 0.2279 0.082 Uiso 1 1 calc R . .
C4 C 0.20856(11) 0.0006(2) 0.15828(16) 0.0744(7) Uani 1 1 d . . .
H4 H 0.1823 -0.0607 0.1597 0.089 Uiso 1 1 calc R . .
C5 C 0.24681(11) -0.0112(2) 0.11519(16) 0.0723(7) Uani 1 1 d . . .
H5 H 0.2458 -0.0798 0.0870 0.087 Uiso 1 1 calc R . .
C6 C 0.28703(10) 0.07806(17) 0.11322(13) 0.0566(5) Uani 1 1 d . . .
H6 H 0.3137 0.0696 0.0848 0.068 Uiso 1 1 calc R . .
C7 C 0.29312(8) 0.44496(16) 0.11406(11) 0.0440(4) Uani 1 1 d . . .
C8 C 0.23138(9) 0.43955(18) 0.09445(13) 0.0558(5) Uani 1 1 d . . .
H8 H 0.2124 0.3675 0.0959 0.067 Uiso 1 1 calc R . .
C9 C 0.19793(10) 0.5409(2) 0.07265(14) 0.0649(6) Uani 1 1 d . . .
H9 H 0.1563 0.5368 0.0591 0.078 Uiso 1 1 calc R . .
C10 C 0.22512(11) 0.6472(2) 0.07068(14) 0.0662(6) Uani 1 1 d . . .
H10 H 0.2023 0.7156 0.0569 0.079 Uiso 1 1 calc R . .
C11 C 0.28702(12) 0.6521(2) 0.08937(17) 0.0774(8) Uani 1 1 d . . .
H11 H 0.3059 0.7244 0.0880 0.093 Uiso 1 1 calc R . .
C12 C 0.32085(10) 0.55143(19) 0.10994(15) 0.0660(6) Uani 1 1 d . . .
H12 H 0.3624 0.5551 0.1211 0.079 Uiso 1 1 calc R . .
C13 C 0.38590(8) 0.26035(17) 0.08518(11) 0.0455(4) Uani 1 1 d . . .
C14 C 0.37529(10) 0.30986(19) 0.01443(12) 0.0564(5) Uani 1 1 d . . .
H14 H 0.3484 0.3723 -0.0003 0.068 Uiso 1 1 calc R . .
C15 C 0.40523(11) 0.2657(3) -0.03474(14) 0.0683(6) Uani 1 1 d . . .
H15 H 0.3988 0.2990 -0.0824 0.082 Uiso 1 1 calc R . .
C16 C 0.44407(11) 0.1730(2) -0.01244(17) 0.0731(7) Uani 1 1 d . . .
H16 H 0.4636 0.1427 -0.0456 0.088 Uiso 1 1 calc R . .
C17 C 0.45476(11) 0.1242(2) 0.05746(17) 0.0734(7) Uani 1 1 d . . .
H17 H 0.4815 0.0613 0.0716 0.088 Uiso 1 1 calc R . .
C18 C 0.42605(10) 0.16776(19) 0.10790(15) 0.0619(6) Uani 1 1 d . . .
H18 H 0.4337 0.1354 0.1560 0.074 Uiso 1 1 calc R . .
C19 C 0.39024(8) 0.33412(16) 0.25149(11) 0.0448(4) Uani 1 1 d . . .
C20 C 0.38880(9) 0.25403(19) 0.30790(12) 0.0534(5) Uani 1 1 d . . .
H20 H 0.3668 0.1843 0.2961 0.064 Uiso 1 1 calc R . .
C21 C 0.42043(10) 0.2792(2) 0.38164(14) 0.0668(6) Uani 1 1 d . . .
H21 H 0.4192 0.2268 0.4199 0.080 Uiso 1 1 calc R . .
C22 C 0.45373(10) 0.3809(2) 0.39898(14) 0.0695(6) Uani 1 1 d . . .
H22 H 0.4746 0.3976 0.4490 0.083 Uiso 1 1 calc R . .
C23 C 0.45640(11) 0.4578(2) 0.34341(15) 0.0719(7) Uani 1 1 d . . .
H23 H 0.4798 0.5257 0.3555 0.086 Uiso 1 1 calc R . .
C24 C 0.42453(10) 0.4355(2) 0.26909(14) 0.0621(6) Uani 1 1 d . . .
H24 H 0.4262 0.4885 0.2313 0.074 Uiso 1 1 calc R . .
Co2 Co 0.0000 0.33346(4) 0.2500 0.07544(15) Uani 1 2 d S . .
N1 N 0.10068(12) 0.3990(2) 0.22091(13) 0.0832(6) Uani 1 1 d . . .
O1 O 0.05783(10) 0.45953(19) 0.22935(15) 0.1091(7) Uani 1 1 d . A .
O2 O 0.09520(12) 0.2909(2) 0.22597(15) 0.1135(8) Uani 1 1 d . A .
O3 O 0.14234(10) 0.4446(2) 0.20584(15) 0.1170(8) Uani 1 1 d . A .
N2 N -0.0591(10) 0.2657(15) 0.1140(10) 0.084(4) Uani 0.30(2) 1 d PDU A 1
O4 O -0.0432(7) 0.1906(13) 0.1647(9) 0.073(3) Uani 0.30(2) 1 d PDU A 1
O5 O -0.0417(10) 0.3663(11) 0.1318(12) 0.100(4) Uani 0.30(2) 1 d PDU A 1
O6 O -0.0887(10) 0.239(3) 0.0512(9) 0.116(5) Uani 0.30(2) 1 d PDU A 1
N2' N -0.0609(4) 0.2525(7) 0.1070(4) 0.0748(17) Uani 0.70(2) 1 d PDU A 2
O4' O -0.0307(5) 0.2072(8) 0.1685(4) 0.104(2) Uani 0.70(2) 1 d PDU A 2
O5' O -0.0689(6) 0.3583(6) 0.1052(6) 0.130(2) Uani 0.70(2) 1 d PDU A 2
O6' O -0.0802(5) 0.1871(9) 0.0536(5) 0.112(2) Uani 0.70(2) 1 d PDU A 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'
As As 0.0499 2.0058 '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
C1 As1 C13 108.10(8) . .
C1 As1 C19 107.91(8) . .
C13 As1 C19 111.57(8) . .
C1 As1 C7 108.12(8) . .
C13 As1 C7 111.42(8) . .
C19 As1 C7 109.58(8) . .
C6 C1 C2 120.97(18) . .
C6 C1 As1 119.67(15) . .
C2 C1 As1 119.37(14) . .
C3 C2 C1 119.2(2) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C4 C3 C2 119.7(2) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 121.0(2) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C4 C5 C6 120.5(2) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C6 C5 118.6(2) . .
C1 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
C12 C7 C8 119.68(18) . .
C12 C7 As1 120.15(15) . .
C8 C7 As1 120.12(14) . .
C9 C8 C7 119.91(19) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 120.7(2) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 119.3(2) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C12 C11 C10 120.6(2) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C7 119.8(2) . .
C11 C12 H12 120.1 . .
C7 C12 H12 120.1 . .
C14 C13 C18 120.81(19) . .
C14 C13 As1 121.05(15) . .
C18 C13 As1 117.86(16) . .
C13 C14 C15 119.4(2) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 119.5(2) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C17 C16 C15 121.2(2) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 120.4(2) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C13 C18 C17 118.7(2) . .
C13 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
C24 C19 C20 120.1(2) . .
C24 C19 As1 120.80(16) . .
C20 C19 As1 118.93(15) . .
C21 C20 C19 119.1(2) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C22 C21 C20 120.5(2) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C23 C22 C21 120.3(2) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 120.5(2) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C19 C24 C23 119.4(2) . .
C19 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
O4' Co2 O4' 91.8(4) 2 .
O4' Co2 O1 120.5(3) 2 .
O4' Co2 O1 116.6(3) . .
O4' Co2 O1 116.6(3) 2 2
O4' Co2 O1 120.5(3) . 2
O1 Co2 O1 93.27(12) . 2
O4' Co2 O5 145.8(3) 2 .
O4' Co2 O5 54.1(4) . .
O1 Co2 O5 79.6(4) . .
O1 Co2 O5 86.8(4) 2 .
O4' Co2 O5 54.0(4) 2 2
O4' Co2 O5 145.8(3) . 2
O1 Co2 O5 86.8(4) . 2
O1 Co2 O5 79.6(4) 2 2
O5 Co2 O5 160.2(6) . 2
O4' Co2 O4 6.6(6) 2 2
O4' Co2 O4 90.41(18) . 2
O1 Co2 O4 115.7(4) . 2
O1 Co2 O4 122.6(3) 2 2
O5 Co2 O4 143.6(5) . 2
O5 Co2 O4 55.9(4) 2 2
O4' Co2 O4 90.41(18) 2 .
O4' Co2 O4 6.6(6) . .
O1 Co2 O4 122.6(3) . .
O1 Co2 O4 115.7(4) 2 .
O5 Co2 O4 55.9(4) . .
O5 Co2 O4 143.6(5) 2 .
O4 Co2 O4 89.8(6) 2 .
O3 N1 O2 123.4(3) . .
O3 N1 O1 121.5(3) . .
O2 N1 O1 115.1(2) . .
N1 O1 Co2 103.54(17) . .
O6 N2 O5 122.9(13) . .
O6 N2 O4 121.6(13) . .
O5 N2 O4 115.5(12) . .
N2 O4 Co2 90.9(11) . .
N2 O5 Co2 97.5(11) . .
O5' N2' O6' 124.3(6) . .
O5' N2' O4' 117.9(7) . .
O6' N2' O4' 117.8(7) . .
N2' O4' Co2 111.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 C1 1.9086(17) .
As1 C13 1.9091(18) .
As1 C19 1.915(2) .
As1 C7 1.9155(18) .
C1 C6 1.379(3) .
C1 C2 1.387(3) .
C2 C3 1.384(3) .
C2 H2 0.9300 .
C3 C4 1.365(4) .
C3 H3 0.9300 .
C4 C5 1.366(4) .
C4 H4 0.9300 .
C5 C6 1.384(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.377(3) .
C7 C8 1.380(3) .
C8 C9 1.377(3) .
C8 H8 0.9300 .
C9 C10 1.361(3) .
C9 H9 0.9300 .
C10 C11 1.384(3) .
C10 H10 0.9300 .
C11 C12 1.372(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.378(3) .
C13 C18 1.384(3) .
C14 C15 1.392(3) .
C14 H14 0.9300 .
C15 C16 1.366(4) .
C15 H15 0.9300 .
C16 C17 1.360(4) .
C16 H16 0.9300 .
C17 C18 1.388(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.379(3) .
C19 C20 1.389(3) .
C20 C21 1.378(3) .
C20 H20 0.9300 .
C21 C22 1.370(3) .
C21 H21 0.9300 .
C22 C23 1.361(4) .
C22 H22 0.9300 .
C23 C24 1.382(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
Co2 O4' 2.046(9) 2
Co2 O4' 2.046(9) .
Co2 O1 2.071(2) .
Co2 O1 2.071(2) 2
Co2 O5 2.15(2) .
Co2 O5 2.15(2) 2
Co2 O4 2.274(18) 2
Co2 O4 2.274(18) .
N1 O3 1.202(3) .
N1 O2 1.232(3) .
N1 O1 1.258(3) .
N2 O6 1.202(12) .
N2 O5 1.218(12) .
N2 O4 1.239(12) .
N2' O5' 1.207(7) .
N2' O6' 1.210(7) .
N2' O4' 1.258(7) .
