#------------------------------------------------------------------------------
#$Date: 2019-09-25 13:06:33 +0300 (Wed, 25 Sep 2019) $
#$Revision: 218839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234156.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_7234156
loop_
_publ_author_name
'Cheng, JianGuo'
'Liu, Jiao'
'Tong, Wen Quan'
'Wu, Dan'
'Yang, Fan'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Two new MOFs based on 5-((4-carboxypyridin-2-yl)oxy) isophthalic acid
 displaying the unique selective CO2 gas adsorption and Magnetic
 properties†
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01374A
_journal_year                    2019
_chemical_formula_moiety         'C30 H25 Co4 N3 O21, 3(H2 O)'
_chemical_formula_sum            'C30 H31 Co4 N3 O24'
_chemical_formula_weight         1053.30
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-06 deposited with the CCDC.    2019-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.1550(10)
_cell_angle_beta                 97.2990(10)
_cell_angle_gamma                111.9730(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2547(4)
_cell_length_b                   10.9480(5)
_cell_length_c                   11.4196(5)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.44
_cell_volume                     925.03(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297.98
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24363
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         3.058
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0955 before and 0.0468 after correction. The Ratio of minimum to maximum transmission is 0.7786. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0213
_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)+(0.0250P)²+0.8112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3227
_reflns_number_total             3386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01374a2.cif
_cod_data_source_block           2
_cod_database_code               7234156
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{N2, O13}
3. Uiso/Uaniso restraints and constraints
Uanis(O13) = Uanis(N2)
Uanis(N2) = Uanis(O13)
4. Others
 Fixed Sof: N2(0.5) C15(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) O12(0.5)
 H12A(0.5) H12B(0.5) O13(0.5) H13A(0.5) H13B(0.5)
5.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O13(H13A,H13B)
5.b Free rotating group:
 O11(H11A,H11B), O12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C10(H10), C11(H11), C7(H7), C6(H6)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.51569(3) 0.73468(2) -0.05403(2) 0.01879(8) Uani 1 1 d . . . .
Co1 Co 0.53430(3) 1.02410(2) 0.14324(2) 0.01838(8) Uani 1 1 d . . . .
O1 O 0.61882(16) 0.93911(12) -0.00046(11) 0.0197(3) Uani 1 1 d . . . .
O2 O 0.39031(19) 0.69029(13) 0.08518(13) 0.0291(3) Uani 1 1 d . . . .
O9 O 0.76218(18) 0.72222(14) 0.02406(13) 0.0278(3) Uani 1 1 d . . . .
H9A H 0.828187 0.736763 -0.029796 0.042 Uiso 1 1 d R . . .
H9B H 0.820217 0.789043 0.084774 0.042 Uiso 1 1 d R . . .
O3 O 0.32202(18) 0.86105(13) 0.16468(13) 0.0279(3) Uani 1 1 d . . . .
O10 O 0.4012(2) 0.52306(13) -0.11695(13) 0.0316(3) Uani 1 1 d . . . .
H10A H 0.381070 0.485931 -0.057328 0.047 Uiso 1 1 d R . . .
H10B H 0.369250 0.469551 -0.191408 0.047 Uiso 1 1 d R . . .
O7 O -0.29296(16) 0.21776(12) 0.14025(12) 0.0239(3) Uani 1 1 d . . . .
O5 O -0.3878(2) 0.73094(15) 0.78958(12) 0.0309(3) Uani 1 1 d . . . .
O6 O -0.4721(2) 0.87324(14) 0.70245(13) 0.0299(3) Uani 1 1 d . . . .
O4 O -0.03750(17) 0.65405(15) 0.46419(12) 0.0282(3) Uani 1 1 d . . . .
O8 O -0.03939(19) 0.20438(14) 0.10480(15) 0.0361(4) Uani 1 1 d . . . .
N1 N -0.3221(2) 0.61242(18) 0.36561(15) 0.0290(4) Uani 1 1 d . . . .
N2 N 0.7149(3) 0.9958(2) 0.27676(17) 0.0470(5) Uani 0.5 1 d . P A -1
C15 C 0.8078(8) 0.9947(6) 0.3566(6) 0.0554(14) Uani 0.5 1 d . P A -1
C5 C -0.2025(2) 0.65481(18) 0.46702(17) 0.0212(4) Uani 1 1 d . . . .
C16 C 0.9309(9) 0.9865(7) 0.4540(6) 0.075(2) Uani 0.5 1 d . P A -1
H16A H 0.957937 0.909589 0.428912 0.112 Uiso 0.5 1 calc GR P A -1
H16B H 0.877649 0.977251 0.523842 0.112 Uiso 0.5 1 calc GR P A -1
H16C H 1.038709 1.067271 0.473779 0.112 Uiso 0.5 1 calc GR P A -1
C1 C 0.3029(2) 0.73950(18) 0.14448(16) 0.0200(4) Uani 1 1 d . . . .
C14 C 0.0932(2) 0.50579(18) 0.14853(16) 0.0195(4) Uani 1 1 d . . . .
H14 H 0.130717 0.472391 0.081905 0.023 Uiso 1 1 calc R . . .
C2 C 0.1646(2) 0.64420(17) 0.19814(16) 0.0189(4) Uani 1 1 d . . . .
C8 C -0.3860(3) 0.71974(18) 0.58374(17) 0.0229(4) Uani 1 1 d . . . .
C12 C -0.0341(2) 0.41748(17) 0.19844(16) 0.0192(4) Uani 1 1 d . . . .
C9 C -0.4185(2) 0.77992(18) 0.70200(17) 0.0219(4) Uani 1 1 d . . . .
C3 C 0.1137(2) 0.69380(18) 0.30083(17) 0.0217(4) Uani 1 1 d . . . .
H3 H 0.158835 0.786217 0.333688 0.026 Uiso 1 1 calc R . . .
C10 C -0.2282(3) 0.70495(19) 0.57972(17) 0.0231(4) Uani 1 1 d . . . .
H10 H -0.142093 0.727597 0.649651 0.028 Uiso 1 1 calc R . . .
C4 C -0.0050(2) 0.60331(19) 0.35291(16) 0.0221(4) Uani 1 1 d . . . .
C13 C -0.1253(2) 0.26858(18) 0.14231(16) 0.0202(4) Uani 1 1 d . . . .
C11 C -0.0817(2) 0.46683(19) 0.30273(17) 0.0229(4) Uani 1 1 d . . . .
H11 H -0.164454 0.408191 0.338017 0.028 Uiso 1 1 calc R . . .
C7 C -0.5142(3) 0.6779(2) 0.47790(19) 0.0355(5) Uani 1 1 d . . . .
H7 H -0.621230 0.687836 0.477930 0.043 Uiso 1 1 calc R . . .
C6 C -0.4788(3) 0.6215(3) 0.3731(2) 0.0390(5) Uani 1 1 d . . . .
H6 H -0.568082 0.587771 0.303513 0.047 Uiso 1 1 calc R . . .
O11 O 1.0292(3) 0.9604(2) 0.1832(2) 0.0625(5) Uani 1 1 d . . . .
H11A H 1.050050 1.032927 0.158426 0.094 Uiso 1 1 d G . . .
H11B H 1.124443 0.947251 0.183044 0.094 Uiso 1 1 d G . . .
O12 O 0.6004(8) 1.0079(5) 0.4904(5) 0.0790(14) Uani 0.5 1 d . P B -2
H12A H 0.552635 0.953646 0.421690 0.118 Uiso 0.5 1 d G P B -2
H12B H 0.523216 0.962454 0.526828 0.118 Uiso 0.5 1 d G P B -2
O13 O 0.7149(3) 0.9958(2) 0.27676(17) 0.0470(5) Uani 0.5 1 d . P A -2
H13A H 0.792045 0.986240 0.242927 0.071 Uiso 0.5 1 d R P A -2
H13B H 0.721645 1.015579 0.352177 0.071 Uiso 0.5 1 d R P 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'
Co Co 0.3494 0.9721 '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'
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
O1 Co2 O2 98.17(5) . .
O1 Co2 O9 93.21(5) . .
O1 Co2 O10 177.28(5) . .
O1 Co2 O7 78.33(5) . 2_565
O1 Co2 O5 95.37(5) . 1_654
O2 Co2 O9 96.43(6) . .
O2 Co2 O10 83.02(5) . .
O2 Co2 O7 90.18(5) . 2_565
O2 Co2 O5 166.37(6) . 1_654
O9 Co2 O7 169.96(5) . 2_565
O10 Co2 O9 89.09(6) . .
O10 Co2 O7 99.25(5) . 2_565
O5 Co2 O9 84.27(6) 1_654 .
O5 Co2 O10 83.39(6) 1_654 .
O5 Co2 O7 91.09(5) 1_654 2_565
O1 Co1 O1 81.94(5) . 2_675
O1 Co1 O6 174.57(5) . 2_576
O1 Co1 O6 100.17(5) 2_675 2_576
O1 Co1 N2 93.27(6) . .
O1 Co1 N2 173.16(6) 2_675 .
O1 Co1 O13 173.16(6) 2_675 .
O1 Co1 O13 93.27(6) . .
O3 Co1 O1 93.77(5) . 2_675
O3 Co1 O1 102.47(5) . .
O3 Co1 O7 163.77(5) . 1_665
O3 Co1 O6 82.45(5) . 2_576
O3 Co1 N2 92.02(7) . .
O3 Co1 O13 92.02(7) . .
O7 Co1 O1 91.73(5) 1_665 .
O7 Co1 O1 80.34(5) 1_665 2_675
O7 Co1 O6 83.73(5) 1_665 2_576
O7 Co1 N2 95.00(7) 1_665 .
O7 Co1 O13 95.00(7) 1_665 .
N2 Co1 O6 84.19(7) . 2_576
O13 Co1 O6 84.19(7) . 2_576
Co2 O1 Co1 117.99(6) . .
Co2 O1 Co1 97.68(5) . 2_675
Co1 O1 Co1 98.06(5) . 2_675
C1 O2 Co2 134.74(12) . .
C1 O3 Co1 126.99(12) . .
Co1 O7 Co2 92.49(5) 1_445 2_565
C13 O7 Co2 131.44(12) . 2_565
C13 O7 Co1 131.38(12) . 1_445
C9 O5 Co2 128.39(12) . 1_456
C9 O6 Co1 125.61(12) . 2_576
C5 O4 C4 118.33(14) . .
C5 N1 C6 116.49(17) . .
C15 N2 Co1 170.8(3) . .
N2 C15 C16 175.9(7) . .
O4 C5 C10 115.97(16) . .
N1 C5 O4 119.19(16) . .
N1 C5 C10 124.82(18) . .
O2 C1 O3 126.21(16) . .
O2 C1 C2 116.50(15) . .
O3 C1 C2 117.27(15) . .
C12 C14 C2 120.09(16) . .
C14 C2 C1 120.02(16) . .
C14 C2 C3 119.97(16) . .
C3 C2 C1 119.94(16) . .
C10 C8 C9 120.11(17) . .
C10 C8 C7 119.12(17) . .
C7 C8 C9 120.77(17) . .
C14 C12 C13 121.97(16) . .
C14 C12 C11 119.79(16) . .
C11 C12 C13 118.23(16) . .
O5 C9 O6 127.13(17) . .
O5 C9 C8 115.61(16) . .
O6 C9 C8 117.25(17) . .
C4 C3 C2 118.79(16) . .
C8 C10 C5 117.40(18) . .
C3 C4 O4 117.65(16) . .
C11 C4 O4 120.22(16) . .
C11 C4 C3 122.01(17) . .
O7 C13 C12 114.08(15) . .
O8 C13 O7 125.06(16) . .
O8 C13 C12 120.85(16) . .
C4 C11 C12 119.17(16) . .
C6 C7 C8 118.32(19) . .
N1 C6 C7 123.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 O1 2.0283(12) .
Co2 O2 2.0303(13) .
Co2 O9 2.1770(14) .
Co2 O10 2.1062(13) .
Co2 O7 2.2451(13) 2_565
Co2 O5 2.0467(13) 1_654
Co1 O1 2.1176(13) 2_675
Co1 O1 2.0824(12) .
Co1 O3 2.0553(13) .
Co1 O7 2.0743(12) 1_665
Co1 O6 2.1593(13) 2_576
Co1 N2 2.1358(19) .
Co1 O13 2.1358(19) .
O2 C1 1.252(2) .
O3 C1 1.259(2) .
O7 C13 1.279(2) .
O5 C9 1.249(2) .
O6 C9 1.256(2) .
O4 C5 1.370(2) .
O4 C4 1.403(2) .
O8 C13 1.239(2) .
N1 C5 1.314(3) .
N1 C6 1.347(3) .
N2 C15 1.119(6) .
C15 C16 1.445(8) .
C5 C10 1.391(3) .
C1 C2 1.503(2) .
C14 C2 1.392(2) .
C14 C12 1.390(2) .
C2 C3 1.393(3) .
C8 C9 1.507(2) .
C8 C10 1.377(3) .
C8 C7 1.388(3) .
C12 C13 1.504(2) .
C12 C11 1.392(3) .
C3 C4 1.380(3) .
C4 C11 1.374(3) .
C7 C6 1.373(3) .
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
Co2 O2 C1 O3 -28.9(3) .
Co2 O2 C1 C2 152.22(14) .
Co2 O7 C13 O8 -121.76(19) 2_565
Co2 O7 C13 C12 59.7(2) 2_565
Co2 O5 C9 O6 22.0(3) 1_456
Co2 O5 C9 C8 -158.39(13) 1_456
Co1 O3 C1 O2 -15.4(3) .
Co1 O3 C1 C2 163.47(12) .
Co1 O7 C13 O8 27.0(3) 1_445
Co1 O7 C13 C12 -151.57(13) 1_445
Co1 O6 C9 O5 -1.5(3) 2_576
Co1 O6 C9 C8 178.84(12) 2_576
O2 C1 C2 C14 -23.0(3) .
O2 C1 C2 C3 154.15(18) .
O3 C1 C2 C14 158.06(17) .
O3 C1 C2 C3 -24.8(3) .
O4 C5 C10 C8 173.66(16) .
O4 C4 C11 C12 -173.86(17) .
N1 C5 C10 C8 -4.7(3) .
C5 O4 C4 C3 111.42(19) .
C5 O4 C4 C11 -72.3(2) .
C5 N1 C6 C7 3.4(4) .
C1 C2 C3 C4 -175.84(17) .
C14 C2 C3 C4 1.3(3) .
C14 C12 C13 O7 -137.75(18) .
C14 C12 C13 O8 43.6(3) .
C14 C12 C11 C4 1.7(3) .
C2 C14 C12 C13 175.20(17) .
C2 C14 C12 C11 -4.1(3) .
C2 C3 C4 O4 172.46(16) .
C2 C3 C4 C11 -3.7(3) .
C8 C7 C6 N1 -4.4(4) .
C12 C14 C2 C1 179.68(16) .
C12 C14 C2 C3 2.6(3) .
C9 C8 C10 C5 -176.99(17) .
C9 C8 C7 C6 -178.8(2) .
C3 C4 C11 C12 2.2(3) .
C10 C8 C9 O5 -49.1(2) .
C10 C8 C9 O6 130.6(2) .
C10 C8 C7 C6 0.8(3) .
C4 O4 C5 N1 -2.2(3) .
C4 O4 C5 C10 179.41(17) .
C13 C12 C11 C4 -177.58(17) .
C11 C12 C13 O7 41.5(2) .
C11 C12 C13 O8 -137.1(2) .
C7 C8 C9 O5 130.6(2) .
C7 C8 C9 O6 -49.7(3) .
C7 C8 C10 C5 3.3(3) .
C6 N1 C5 O4 -176.95(19) .
C6 N1 C5 C10 1.3(3) .
