#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:50:12 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243653.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_7243653
loop_
_publ_author_name
'Hu, Ji-Hong'
'Liu, Yuan-Chin'
'Chen, Jhy-Der'
_publ_section_title
;
 Cobalt(ii) coordination polymers constructed from
 bis(N-pyrid-3-ylmethyl)adipoamide and polycarboxylic acids: reversible
 structural transformation upon proton delivery and removal
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7471
_journal_page_last               7478
_journal_paper_doi               10.1039/D1CE01216A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C18 H19 Co N2 O9'
_chemical_formula_weight         466.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-09-07 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                95.012(8)
_cell_angle_beta                 109.791(8)
_cell_angle_gamma                107.971(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8424(18)
_cell_length_b                   9.9803(19)
_cell_length_c                   10.836(2)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.58
_cell_volume                     930.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14958
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.563
_diffrn_reflns_theta_min         2.045
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       Plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²+0.3632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4077
_reflns_number_total             4687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01216a2.cif
_cod_data_source_block           1
_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
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243653--7243656.cif.
;
_cod_database_code               7243653
_shelx_shelxl_version_number     2017/1
_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   0.828
_shelx_estimated_absorpt_t_max   0.953
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.64598(2) 1.88743(2) 1.53689(2) 0.01819(7) Uani 1 1 d . . . . .
O1 O 0.82774(17) 1.77437(15) 0.91546(14) 0.0384(3) Uani 1 1 d . . . . .
O2 O 0.63087(15) 1.66538(13) 1.53525(15) 0.0312(3) Uani 1 1 d . . . . .
O3 O 0.85615(15) 1.83519(12) 1.58901(14) 0.0301(3) Uani 1 1 d . . . . .
O4 O 1.33514(15) 1.70772(14) 1.74758(15) 0.0370(3) Uani 1 1 d . . . . .
O5 O 1.30159(17) 1.47737(16) 1.75557(18) 0.0445(4) Uani 1 1 d . . . . .
O6 O 0.78715(14) 1.10057(12) 1.59517(13) 0.0253(3) Uani 1 1 d . . . . .
O7 O 0.58226(14) 1.15864(13) 1.50502(13) 0.0272(3) Uani 1 1 d . . . . .
O8 O 0.6489(2) 1.90177(17) 1.74152(15) 0.0333(3) Uani 1 1 d . . . . .
O9 O 1.57492(17) 1.53167(17) 1.75814(16) 0.0443(4) Uani 1 1 d . . . . .
H9C H 1.560873 1.544261 1.678835 0.053 Uiso 1 1 d DR U . . .
H9D H 1.655073 1.600551 1.812632 0.053 Uiso 1 1 d R U . . .
N1 N 0.62362(17) 1.87077(16) 1.33268(15) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.96299(18) 1.88530(17) 1.13402(16) 0.0289(3) Uani 1 1 d . . . . .
H2A H 1.036873 1.891266 1.207535 0.035 Uiso 1 1 calc R U . . .
C1 C 0.4871(2) 1.7975(3) 1.2334(2) 0.0480(6) Uani 1 1 d . . . . .
H1A H 0.401903 1.756098 1.254998 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4671(3) 1.7804(4) 1.1005(2) 0.0743(11) Uani 1 1 d . . . . .
H2B H 0.369705 1.729406 1.033900 0.089 Uiso 1 1 calc R U . . .
C3 C 0.5922(3) 1.8394(3) 1.0664(2) 0.0565(7) Uani 1 1 d . . . . .
H3A H 0.580098 1.829117 0.976737 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7362(2) 1.91432(19) 1.16730(18) 0.0266(4) Uani 1 1 d . . . . .
C5 C 0.7454(2) 1.92656(18) 1.29852(18) 0.0246(4) Uani 1 1 d . . . . .
H5A H 0.841591 1.976391 1.367115 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8759(2) 1.97940(19) 1.13374(19) 0.0271(4) Uani 1 1 d . . . . .
H6A H 0.842307 2.002151 1.045736 0.032 Uiso 1 1 calc R U . . .
H6B H 0.943599 2.068990 1.198384 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9333(2) 1.79041(19) 1.02551(19) 0.0272(4) Uani 1 1 d . . . . .
C8 C 1.0368(2) 1.7045(2) 1.0390(2) 0.0301(4) Uani 1 1 d . . . . .
H8B H 1.104504 1.723254 1.132602 0.036 Uiso 1 1 calc R U . . .
H8A H 1.101166 1.736220 0.988569 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9472(2) 1.54306(19) 0.98892(19) 0.0295(4) Uani 1 1 d . . . . .
H9A H 0.877951 1.512163 1.035284 0.035 Uiso 1 1 calc R U . . .
H9B H 0.884450 1.523397 0.893801 0.035 Uiso 1 1 calc R U . . .
C10 C 0.85104(19) 1.59636(16) 1.60048(16) 0.0188(3) Uani 1 1 d . . . . .
C11 C 1.01114(19) 1.63813(17) 1.65389(16) 0.0205(3) Uani 1 1 d . . . . .
H11A H 1.072692 1.735020 1.672302 0.025 Uiso 1 1 calc R U . . .
C12 C 1.07954(18) 1.53570(17) 1.67988(16) 0.0188(3) Uani 1 1 d . . . . .
C13 C 0.98717(18) 1.39014(16) 1.65115(16) 0.0188(3) Uani 1 1 d . . . . .
H13A H 1.033073 1.321451 1.668180 0.023 Uiso 1 1 calc R U . . .
C14 C 0.82659(18) 1.34749(16) 1.59709(15) 0.0167(3) Uani 1 1 d . . . . .
C15 C 0.75927(18) 1.45100(16) 1.57239(16) 0.0182(3) Uani 1 1 d . . . . .
H15A H 0.652003 1.423049 1.536793 0.022 Uiso 1 1 calc R U . . .
C16 C 0.77570(19) 1.70530(17) 1.57260(17) 0.0213(3) Uani 1 1 d . . . . .
C17 C 1.25188(19) 1.58358(18) 1.73171(17) 0.0242(3) Uani 1 1 d . . . . .
C18 C 0.72434(18) 1.19118(16) 1.56343(15) 0.0170(3) Uani 1 1 d . . . . .
H5C H 1.388(2) 1.507(3) 1.765(2) 0.079(11) Uiso 1 1 d D . . . .
H8C H 0.568(4) 1.860(3) 1.736(3) 0.067(11) Uiso 1 1 d . . . . .
H8D H 0.701(4) 1.870(3) 1.791(3) 0.064(9) 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
_geom_angle_publ_flag
O7 Co O6 117.42(5) 2_688 1_565 ?
O7 Co N1 95.09(6) 2_688 . ?
O6 Co N1 94.36(6) 1_565 . ?
O7 Co O2 94.19(5) 2_688 . ?
O6 Co O2 146.60(5) 1_565 . ?
N1 Co O2 93.20(6) . . ?
O7 Co O3 153.90(5) 2_688 . ?
O6 Co O3 87.40(5) 1_565 . ?
N1 Co O3 90.59(6) . . ?
O2 Co O3 60.02(5) . . ?
O7 Co O8 80.29(6) 2_688 . ?
O6 Co O8 87.52(6) 1_565 . ?
N1 Co O8 175.37(6) . . ?
O2 Co O8 87.52(6) . . ?
O3 Co O8 93.73(6) . . ?
O7 Co C16 124.14(5) 2_688 . ?
O6 Co C16 116.96(6) 1_565 . ?
N1 Co C16 92.71(6) . . ?
O2 Co C16 30.09(5) . . ?
O3 Co C16 29.93(5) . . ?
O8 Co C16 90.21(6) . . ?
C16 O2 Co 89.97(10) . . ?
C16 O3 Co 89.36(10) . . ?
C17 O5 H5C 106(2) . . ?
C18 O6 Co 117.15(10) . 1_545 ?
C18 O7 Co 164.00(13) . 2_688 ?
Co O8 H8C 108(2) . . ?
Co O8 H8D 118(2) . . ?
H8C O8 H8D 104(3) . . ?
H9C O9 H9D 108.5 . . ?
C1 N1 C5 117.28(17) . . ?
C1 N1 Co 120.31(14) . . ?
C5 N1 Co 122.33(12) . . ?
C7 N2 C6 122.81(15) . . ?
C7 N2 H2A 118.6 . . ?
C6 N2 H2A 118.6 . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H2B 120.2 . . ?
C3 C2 H2B 120.2 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 117.29(18) . . ?
C3 C4 C6 120.59(18) . . ?
C5 C4 C6 122.11(16) . . ?
N1 C5 C4 123.98(16) . . ?
N1 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
N2 C6 C4 113.35(15) . . ?
N2 C6 H6A 108.9 . . ?
C4 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C4 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O1 C7 N2 122.60(18) . . ?
O1 C7 C8 120.31(17) . . ?
N2 C7 C8 117.06(16) . . ?
C7 C8 C9 112.88(16) . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
H8B C8 H8A 107.8 . . ?
C9 C9 C8 112.3(2) 2_787 . ?
C9 C9 H9A 109.1 2_787 . ?
C8 C9 H9A 109.1 . . ?
C9 C9 H9B 109.1 2_787 . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 119.72(14) . . ?
C11 C10 C16 120.81(14) . . ?
C15 C10 C16 119.47(15) . . ?
C12 C11 C10 120.16(14) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 119.93(15) . . ?
C11 C12 C17 118.75(14) . . ?
C13 C12 C17 121.25(15) . . ?
C14 C13 C12 120.20(14) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C13 119.42(14) . . ?
C15 C14 C18 119.29(14) . . ?
C13 C14 C18 121.29(14) . . ?
C14 C15 C10 120.57(15) . . ?
C14 C15 H15A 119.7 . . ?
C10 C15 H15A 119.7 . . ?
O3 C16 O2 120.61(15) . . ?
O3 C16 C10 120.27(15) . . ?
O2 C16 C10 119.10(14) . . ?
O3 C16 Co 60.71(9) . . ?
O2 C16 Co 59.93(9) . . ?
C10 C16 Co 176.93(13) . . ?
O4 C17 O5 124.44(17) . . ?
O4 C17 C12 122.95(16) . . ?
O5 C17 C12 112.60(15) . . ?
O7 C18 O6 123.53(14) . . ?
O7 C18 C14 118.27(14) . . ?
O6 C18 C14 118.19(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O7 2.0247(13) 2_688 ?
Co O6 2.0498(12) 1_565 ?
Co N1 2.1344(16) . ?
Co O2 2.1730(13) . ?
Co O3 2.1899(14) . ?
Co O8 2.1992(16) . ?
Co C16 2.5109(17) . ?
O1 C7 1.246(2) . ?
O2 C16 1.259(2) . ?
O3 C16 1.253(2) . ?
O4 C17 1.215(2) . ?
O5 C17 1.308(2) . ?
O5 H5C 0.780(13) . ?
O6 C18 1.2544(19) . ?
O7 C18 1.243(2) . ?
O8 H8C 0.75(3) . ?
O8 H8D 0.78(3) . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8500 . ?
N1 C1 1.332(2) . ?
N1 C5 1.344(2) . ?
N2 C7 1.329(2) . ?
N2 C6 1.453(2) . ?
N2 H2A 0.8600 . ?
C1 C2 1.374(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(3) . ?
C4 C6 1.508(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.501(3) . ?
C8 C9 1.521(3) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C9 C9 1.515(4) 2_787 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.388(2) . ?
C10 C15 1.393(2) . ?
C10 C16 1.492(2) . ?
C11 C12 1.387(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.396(2) . ?
C12 C17 1.493(2) . ?
C13 C14 1.392(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(2) . ?
C14 C18 1.504(2) . ?
C15 H15A 0.9300 . ?
