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#$Date: 2019-11-07 22:55:03 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/04/7700485.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_7700485
loop_
_publ_author_name
'Ma, Deyun'
'Peng, Guo'
'Zhang, Ying-Ying'
'Li, Bo'
_publ_section_title
;
 Field-induced slow magnetic relaxation in two-dimensional and
 three-dimensional Co(ii) coordination polymers.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15529
_journal_page_last               15536
_journal_paper_doi               10.1039/c9dt02070e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C15 H14 Co N3 O5'
_chemical_formula_weight         375.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-01 deposited with the CCDC.    2019-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.035(4)
_cell_angle_beta                 103.733(3)
_cell_angle_gamma                100.448(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6112(8)
_cell_length_b                   10.1529(14)
_cell_length_c                   12.4664(13)
_cell_measurement_reflns_used    583
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.26
_cell_volume                     737.27(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.764
_diffrn_measured_fraction_theta_max 0.764
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.764
_diffrn_reflns_Laue_measured_fraction_max 0.764
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2523
_diffrn_reflns_point_group_measured_fraction_full 0.764
_diffrn_reflns_point_group_measured_fraction_max 0.764
_diffrn_reflns_theta_full        24.983
_diffrn_reflns_theta_max         24.983
_diffrn_reflns_theta_min         1.823
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       Block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²+2.3830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1602
_reflns_number_total             1980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02070e2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7700485--7700486.cif.'
_cod_database_code               7700485
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.813
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 1.1030(9) 1.2304(6) 0.9120(6) 0.0178(14) Uani 1 1 d . .
C2 C 1.0212(10) 1.3390(6) 0.8870(6) 0.0246(16) Uani 1 1 d . .
H2 H 1.1162 1.4265 0.9000 0.030 Uiso 1 1 calc R U
C3 C 0.8012(9) 1.3168(6) 0.8435(5) 0.0173(14) Uani 1 1 d . .
C4 C 0.6568(10) 1.1849(6) 0.8216(6) 0.0216(15) Uani 1 1 d . .
H4 H 0.5081 1.1698 0.7908 0.026 Uiso 1 1 calc R U
C5 C 0.7347(9) 1.0779(6) 0.8455(5) 0.0163(14) Uani 1 1 d . .
C6 C 0.9604(9) 1.0998(6) 0.8908(6) 0.0188(14) Uani 1 1 d . .
H6 H 1.0131 1.0267 0.9064 0.023 Uiso 1 1 calc R U
C7 C 0.7114(10) 1.4394(6) 0.8356(6) 0.0207(15) Uani 1 1 d . .
C8 C 0.5820(9) 0.9416(6) 0.8353(6) 0.0201(16) Uani 1 1 d . .
C9 C 0.2743(9) 0.3923(6) 0.5978(6) 0.0216(15) Uani 1 1 d . .
H9 H 0.2730 0.3272 0.6358 0.026 Uiso 1 1 calc R U
C10 C 0.3337(10) 0.5891(7) 0.5650(6) 0.0269(17) Uani 1 1 d . .
H10 H 0.3855 0.6861 0.5772 0.032 Uiso 1 1 calc R U
C11 C 0.2130(10) 0.4809(7) 0.4580(6) 0.0275(17) Uani 1 1 d . .
H11 H 0.1624 0.4898 0.3852 0.033 Uiso 1 1 calc R U
C12 C 0.0618(12) 0.2079(7) 0.3869(6) 0.037(2) Uani 1 1 d . .
H12A H 0.1417 0.1797 0.3313 0.045 Uiso 1 1 calc R U
H12B H -0.0792 0.2091 0.3422 0.045 Uiso 1 1 calc R U
C13 C 0.0326(12) 0.0984(7) 0.4447(7) 0.035(2) Uani 1 1 d . .
C14 C 0.1640(13) 0.0100(9) 0.4491(8) 0.046(2) Uani 1 1 d . .
H14 H 0.2728 0.0145 0.4137 0.056 Uiso 1 1 calc R U
C15 C 0.1385(14) -0.0869(9) 0.5053(9) 0.055(3) Uani 1 1 d . .
H15 H 0.2331 -0.1439 0.5102 0.066 Uiso 1 1 calc R U
Co1 Co 0.53509(12) 0.64203(8) 0.83548(8) 0.0190(3) Uani 1 1 d . .
N1 N 1.3314(8) 1.2572(5) 0.9690(5) 0.0196(12) Uani 1 1 d . .
H1A H 1.4031 1.3130 0.9402 0.024 Uiso 1 1 calc R U
H1B H 1.3619 1.1725 0.9457 0.024 Uiso 1 1 calc R U
N2 N 0.3677(7) 0.5336(5) 0.6526(5) 0.0219(13) Uani 1 1 d . .
N3 N 0.1810(9) 0.3550(5) 0.4794(5) 0.0272(14) Uani 1 1 d . .
O1 O 0.6555(7) 0.8321(4) 0.8239(4) 0.0280(12) Uani 1 1 d . .
O2 O 0.3974(7) 0.9454(5) 0.8412(5) 0.0390(14) Uani 1 1 d . .
O3 O 0.8181(6) 1.5451(4) 0.8202(4) 0.0225(11) Uani 1 1 d . .
O4 O 0.5233(6) 1.4373(4) 0.8472(4) 0.0203(10) Uani 1 1 d . .
O5 O 0.2537(7) 0.6968(5) 0.8717(5) 0.0301(12) Uani 1 1 d D .
H2W H 0.127(5) 0.649(8) 0.858(7) 0.045 Uiso 1 1 d D U
H1W H 0.253(12) 0.780(4) 0.872(7) 0.045 Uiso 1 1 d D U
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
C6 C1 C2 119.5(5) . .
C6 C1 N1 119.3(5) . .
C2 C1 N1 121.0(5) . .
C3 C2 C1 120.2(5) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 120.5(5) . .
C2 C3 C7 120.5(5) . .
C4 C3 C7 118.4(6) . .
C5 C4 C3 119.8(6) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 120.2(5) . .
C4 C5 C8 120.7(5) . .
C6 C5 C8 118.9(5) . .
C1 C6 C5 119.8(5) . .
C1 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
O3 C7 O4 120.1(5) . .
O3 C7 C3 121.6(6) . .
O4 C7 C3 118.3(5) . .
O2 C8 O1 125.4(5) . .
O2 C8 C5 118.1(5) . .
O1 C8 C5 116.5(6) . .
N2 C9 N3 111.0(5) . .
N2 C9 H9 124.5 . .
N3 C9 H9 124.5 . .
C11 C10 N2 109.7(5) . .
C11 C10 H10 125.2 . .
N2 C10 H10 125.2 . .
C10 C11 N3 105.9(5) . .
C10 C11 H11 127.0 . .
N3 C11 H11 127.0 . .
N3 C12 C13 110.4(5) . .
N3 C12 H12A 109.6 . .
C13 C12 H12A 109.6 . .
N3 C12 H12B 109.6 . .
C13 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C14 C13 C15 119.1(7) . 2_556
C14 C13 C12 122.0(8) . .
C15 C13 C12 118.9(7) 2_556 .
C13 C14 C15 121.2(9) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C14 C15 C13 119.6(8) . 2_556
C14 C15 H15 120.2 . .
C13 C15 H15 120.2 2_556 .
O1 Co1 N2 94.81(18) . .
O1 Co1 O4 159.04(18) . 1_545
N2 Co1 O4 88.56(17) . 1_545
O1 Co1 O5 94.12(18) . .
N2 Co1 O5 92.0(2) . .
O4 Co1 O5 106.45(16) 1_545 .
O1 Co1 N1 90.62(18) . 2_777
N2 Co1 N1 172.00(19) . 2_777
O4 Co1 N1 88.46(16) 1_545 2_777
O5 Co1 N1 81.74(19) . 2_777
O1 Co1 O3 99.01(17) . 1_545
N2 Co1 O3 92.60(19) . 1_545
O4 Co1 O3 60.12(15) 1_545 1_545
O5 Co1 O3 165.67(15) . 1_545
N1 Co1 O3 92.36(18) 2_777 1_545
C1 N1 Co1 119.3(4) . 2_777
C1 N1 H1A 107.5 . .
Co1 N1 H1A 107.5 2_777 .
C1 N1 H1B 107.5 . .
Co1 N1 H1B 107.5 2_777 .
H1A N1 H1B 107.0 . .
C9 N2 C10 106.0(5) . .
C9 N2 Co1 125.0(4) . .
C10 N2 Co1 129.0(4) . .
C9 N3 C11 107.3(5) . .
C9 N3 C12 127.8(5) . .
C11 N3 C12 124.8(5) . .
C8 O1 Co1 130.5(5) . .
C7 O3 Co1 86.3(4) . 1_565
C7 O4 Co1 93.4(3) . 1_565
Co1 O5 H2W 134(6) . .
Co1 O5 H1W 111(6) . .
H2W O5 H1W 109(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.385(7) .
C1 C2 1.402(8) .
C1 N1 1.440(7) .
C2 C3 1.373(9) .
C2 H2 0.9300 .
C3 C4 1.398(7) .
C3 C7 1.494(8) .
C4 C5 1.370(8) .
C4 H4 0.9300 .
C5 C6 1.412(8) .
C5 C8 1.506(7) .
C6 H6 0.9300 .
C7 O3 1.269(7) .
C7 O4 1.283(8) .
C8 O2 1.246(8) .
C8 O1 1.272(8) .
C9 N2 1.321(8) .
C9 N3 1.349(8) .
C9 H9 0.9300 .
C10 C11 1.358(9) .
C10 N2 1.375(7) .
C10 H10 0.9300 .
C11 N3 1.379(7) .
C11 H11 0.9300 .
C12 N3 1.483(8) .
C12 C13 1.518(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.362(11) .
C13 C15 1.420(12) 2_556
C14 C15 1.391(10) .
C14 H14 0.9300 .
C15 C13 1.420(12) 2_556
C15 H15 0.9300 .
Co1 O1 2.015(4) .
Co1 N2 2.088(5) .
Co1 O4 2.119(3) 1_545
Co1 O5 2.141(5) .
Co1 N1 2.189(5) 2_777
Co1 O3 2.285(4) 1_545
N1 Co1 2.189(5) 2_777
N1 H1A 0.8900 .
N1 H1B 0.8900 .
O3 Co1 2.285(4) 1_565
O4 Co1 2.119(3) 1_565
O5 H2W 0.84(2) .
O5 H1W 0.84(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.9(10) . .
N1 C1 C2 C3 -173.6(6) . .
C1 C2 C3 C4 -1.2(10) . .
C1 C2 C3 C7 169.9(6) . .
C2 C3 C4 C5 1.1(10) . .
C7 C3 C4 C5 -170.1(6) . .
C3 C4 C5 C6 -0.8(10) . .
C3 C4 C5 C8 173.4(6) . .
C2 C1 C6 C5 -0.6(10) . .
N1 C1 C6 C5 174.0(6) . .
C4 C5 C6 C1 0.6(10) . .
C8 C5 C6 C1 -173.7(6) . .
C2 C3 C7 O3 29.2(10) . .
C4 C3 C7 O3 -159.6(6) . .
C2 C3 C7 O4 -149.4(6) . .
C4 C3 C7 O4 21.8(9) . .
C4 C5 C8 O2 -21.6(10) . .
C6 C5 C8 O2 152.6(6) . .
C4 C5 C8 O1 159.9(6) . .
C6 C5 C8 O1 -25.9(9) . .
N2 C10 C11 N3 -2.8(8) . .
N3 C12 C13 C14 -99.5(9) . .
N3 C12 C13 C15 81.2(9) . 2_556
C15 C13 C14 C15 -2.5(14) 2_556 .
C12 C13 C14 C15 178.2(7) . .
C13 C14 C15 C13 2.5(14) . 2_556
C6 C1 N1 Co1 -89.4(6) . 2_777
C2 C1 N1 Co1 85.1(7) . 2_777
N3 C9 N2 C10 -0.4(8) . .
N3 C9 N2 Co1 -179.4(4) . .
C11 C10 N2 C9 2.1(8) . .
C11 C10 N2 Co1 -179.0(5) . .
N2 C9 N3 C11 -1.3(8) . .
N2 C9 N3 C12 179.5(7) . .
C10 C11 N3 C9 2.5(8) . .
C10 C11 N3 C12 -178.3(7) . .
C13 C12 N3 C9 6.5(11) . .
C13 C12 N3 C11 -172.5(7) . .
O2 C8 O1 Co1 -10.3(10) . .
C5 C8 O1 Co1 168.1(4) . .
O4 C7 O3 Co1 1.6(6) . 1_565
C3 C7 O3 Co1 -177.0(6) . 1_565
O3 C7 O4 Co1 -1.8(6) . 1_565
C3 C7 O4 Co1 176.9(5) . 1_565
