#------------------------------------------------------------------------------
#$Date: 2021-04-29 12:28:07 +0300 (Thu, 29 Apr 2021) $
#$Revision: 264695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/22/1562283.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_1562283
loop_
_publ_author_name
'Li, Xiu-Hua'
'Zhang, Qi'
'Hu, Ping'
_publ_section_title
;
 A multi-functional coordination polymer coexisting spontaneous chirality
 resolution and weak ferromagnetism
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              151
_journal_page_last               154
_journal_paper_doi               10.1016/j.jssc.2014.06.024
_journal_volume                  218
_journal_year                    2014
_chemical_formula_sum            'C18 H20 Co N2 O8'
_chemical_formula_weight         451.29
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.618(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.099(5)
_cell_length_b                   8.413(3)
_cell_length_c                   11.385(5)
_cell_measurement_reflns_used    7359
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.14
_cell_volume                     958.6(7)
_computing_cell_refinement       'SADABS (University of Gottingen, 1996)'
_computing_data_collection       'SADABS (University of Gottingen, 1996)'
_computing_data_reduction        'SADABS (University of Gottingen, 1996)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       dtprofit.ref
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7359
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.054(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0748P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3906
_reflns_number_total             4255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-218-151.cif
_cod_data_source_block           e
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        958.6(6)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1562283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.14590(3) 0.81142(4) 0.58941(3) 0.02099(12) Uani 1 1 d . . .
N2 N 0.1558(2) 0.8207(5) 0.7839(2) 0.0276(5) Uani 1 1 d . . .
C4 C 0.1366(3) 0.8075(6) 1.1521(2) 0.0252(5) Uani 1 1 d . . .
O5 O 0.05996(19) 1.2900(3) 0.47186(19) 0.0260(5) Uani 1 1 d . . .
C6 C 0.1447(3) 0.8145(6) 1.0246(2) 0.0264(5) Uani 1 1 d . . .
O7 O 0.1917(3) 0.5648(3) 0.6057(2) 0.0351(5) Uani 1 1 d . . .
O8 O 0.3491(2) 0.8558(3) 0.6771(2) 0.0313(5) Uani 1 1 d . . .
O9 O 0.1096(2) 1.0576(3) 0.5707(2) 0.0288(5) Uani 1 1 d . . .
C14 C 0.0862(3) 0.9288(4) 0.8149(3) 0.0343(7) Uani 1 1 d . . .
H14 H 0.0402 1.0090 0.7530 0.041 Uiso 1 1 calc R . .
C15 C 0.2420(3) 0.7457(5) 1.2619(3) 0.0322(7) Uani 1 1 d . . .
H15 H 0.3191 0.7049 1.2562 0.039 Uiso 1 1 calc R . .
C16 C 0.0775(4) 0.9299(5) 0.9314(3) 0.0365(8) Uani 1 1 d . . .
H16 H 0.0261 1.0090 0.9485 0.044 Uiso 1 1 calc R . .
C21 C 0.2195(4) 0.7050(5) 0.9941(3) 0.0400(9) Uani 1 1 d . . .
H21 H 0.2677 0.6244 1.0547 0.048 Uiso 1 1 calc R . .
C25 C 0.2238(4) 0.7136(5) 0.8736(3) 0.0392(9) Uani 1 1 d . . .
H25 H 0.2778 0.6396 0.8550 0.047 Uiso 1 1 calc R . .
C26 C 0.0248(3) 0.8558(4) 1.1666(3) 0.0340(8) Uani 1 1 d . . .
H26 H -0.0514 0.8941 1.0936 0.041 Uiso 1 1 calc R . .
C3 C 0.0242(3) 0.8483(4) 1.2865(3) 0.0313(8) Uani 1 1 d . . .
H3 H -0.0537 0.8826 1.2940 0.038 Uiso 1 1 calc R . .
C5 C 0.3935(3) 0.9930(4) 0.6732(3) 0.0297(7) Uani 1 1 d . . .
O1 O 0.4691(3) 1.0696(4) 0.7709(3) 0.0557(8) Uani 1 1 d . . .
C7 C 0.2334(3) 0.7444(5) 1.3786(3) 0.0324(7) Uani 1 1 d . . .
H7 H 0.3075 0.7048 1.4530 0.039 Uiso 1 1 calc R . .
C9 C 0.3605(3) 1.0678(4) 0.5427(3) 0.0282(6) Uani 1 1 d . . .
C11 C 0.4552(3) 1.0500(5) 0.4928(4) 0.0384(8) Uani 1 1 d . . .
H11 H 0.5351 0.9928 0.5420 0.046 Uiso 1 1 calc R . .
N1 N 0.1274(2) 0.7953(4) 1.3937(2) 0.0238(5) Uani 1 1 d . . .
C8 C 0.2284(3) 1.2233(5) 0.3530(3) 0.0380(8) Uani 1 1 d . . .
H8 H 0.1518 1.2869 0.3059 0.046 Uiso 1 1 calc R . .
C10 C 0.3210(4) 1.2012(5) 0.3041(4) 0.0470(10) Uani 1 1 d . . .
H10 H 0.3068 1.2460 0.2225 0.056 Uiso 1 1 calc R . .
C13 C 0.4356(4) 1.1127(5) 0.3751(4) 0.0446(9) Uani 1 1 d . . .
H13 H 0.4998 1.0960 0.3421 0.053 Uiso 1 1 calc R . .
O15 O 0.3915(4) 0.3883(6) 0.7905(4) 0.0861(12) Uiso 1 1 d . . .
C17 C 0.2450(3) 1.1537(4) 0.4709(3) 0.0275(6) Uani 1 1 d . . .
C18 C 0.1312(3) 1.1667(3) 0.5091(3) 0.0220(6) Uani 1 1 d . . .
O3 O 0.3807(7) 0.3578(10) 1.0287(7) 0.158(3) Uiso 1 1 d . . .
O2 O 0.5862(8) 0.5528(12) 0.9935(8) 0.188(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 0.0033 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
O8 Co1 O5 169.82(9) . 2_546
O8 Co1 O9 89.57(9) . .
O5 Co1 O9 85.22(9) 2_546 .
O8 Co1 O7 87.95(10) . .
O5 Co1 O7 97.53(10) 2_546 .
O9 Co1 O7 176.81(10) . .
O8 Co1 N1 96.15(9) . 1_554
O5 Co1 N1 92.75(8) 2_546 1_554
O9 Co1 N1 91.67(11) . 1_554
O7 Co1 N1 86.60(11) . 1_554
O8 Co1 N2 86.40(9) . .
O5 Co1 N2 84.80(8) 2_546 .
O9 Co1 N2 89.47(12) . .
O7 Co1 N2 92.38(12) . .
N1 Co1 N2 177.21(12) 1_554 .
C25 N2 C14 117.4(3) . .
C25 N2 Co1 121.5(2) . .
C14 N2 Co1 121.0(2) . .
C26 C4 C15 116.9(3) . .
C26 C4 C6 122.6(3) . .
C15 C4 C6 120.5(2) . .
C18 O5 Co1 128.27(19) . 2_556
C21 C6 C16 117.1(3) . .
C21 C6 C4 120.9(3) . .
C16 C6 C4 122.1(3) . .
C5 O8 Co1 120.6(2) . .
C18 O9 Co1 135.27(19) . .
N2 C14 C16 123.5(3) . .
C7 C15 C4 119.2(3) . .
C14 C16 C6 119.6(3) . .
C6 C21 C25 119.5(3) . .
N2 C25 C21 122.9(3) . .
C3 C26 C4 119.8(3) . .
N1 C3 C26 123.6(3) . .
O1 C5 O8 124.4(3) . .
O1 C5 C9 116.6(3) . .
O8 C5 C9 119.0(3) . .
N1 C7 C15 123.9(3) . .
C17 C9 C11 118.7(3) . .
C17 C9 C5 124.6(3) . .
C11 C9 C5 116.8(3) . .
C13 C11 C9 121.8(3) . .
C7 N1 C3 116.4(2) . .
C7 N1 Co1 117.4(2) . 1_556
C3 N1 Co1 125.7(2) . 1_556
C10 C8 C17 121.3(4) . .
C8 C10 C13 119.4(4) . .
C11 C13 C10 119.7(3) . .
C9 C17 C8 119.1(3) . .
C9 C17 C18 122.9(3) . .
C8 C17 C18 117.8(3) . .
O9 C18 O5 123.5(3) . .
O9 C18 C17 120.1(3) . .
O5 C18 C17 116.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O8 2.068(2) .
Co1 O5 2.089(2) 2_546
Co1 O9 2.103(2) .
Co1 O7 2.125(3) .
Co1 N1 2.152(2) 1_554
Co1 N2 2.170(2) .
N2 C25 1.326(5) .
N2 C14 1.336(5) .
C4 C26 1.381(4) .
C4 C15 1.392(4) .
C4 C6 1.493(3) .
O5 C18 1.262(4) .
O5 Co1 2.089(2) 2_556
C6 C21 1.382(5) .
C6 C16 1.393(5) .
O8 C5 1.263(4) .
O9 C18 1.241(4) .
C14 C16 1.371(5) .
C15 C7 1.372(4) .
C21 C25 1.395(5) .
C26 C3 1.370(4) .
C3 N1 1.338(4) .
C5 O1 1.245(4) .
C5 C9 1.506(5) .
C7 N1 1.331(4) .
C9 C17 1.389(5) .
C9 C11 1.403(4) .
C11 C13 1.366(6) .
N1 Co1 2.152(2) 1_556
C8 C10 1.378(5) .
C8 C17 1.402(5) .
C10 C13 1.392(6) .
C17 C18 1.507(4) .
