Two new MOFs based on 5-((4-carboxypyridin-2-yl)oxy) isophthalic acid displaying the unique selective CO2 gas adsorption and Magnetic properties†
Cheng, JianGuo; Liu, Jiao; Tong, Wen Quan; Wu, Dan; Yang, Fan; Hou, Lei; Wang, Yao-Yu; CrystEngComm  (2019) –; doi:10.1039/C9CE01374A

data_7234156
_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&#x2020;
;
_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       '\f and \w 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 \l/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/[\s^2^(Fo^2^)+(0.0250P)^2^+0.8112P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            c9ce01374a2.cif
_cod_data_source_block           2
_cod_database_code               7234156
_shelx_shelxl_version_number     2018/3
_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)
;
_shelx_res_checksum              99506
_olex2_submission_special_instructions 'No special instructions were received'