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_7234155
_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         'C14 H8 Cu1.5 N O8'
_chemical_formula_sum            'C14 H8 Cu1.5 N O8'
_chemical_formula_weight         413.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-09-04
_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                90
_cell_angle_beta                 96.966(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.734(2)
_cell_length_b                   13.290(2)
_cell_length_c                   23.951(4)
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    256.15
_cell_measurement_theta_max      25.436
_cell_measurement_theta_min      3.066
_cell_volume                     4655.3(12)
_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)'
_diffrn_ambient_temperature      256.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.720
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1018 before and 0.0789 after correction. The Ratio of minimum to maximum transmission is 0.8482. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4295
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+3.0423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3629
_reflns_number_total             4295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01374a2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C14 H8 Cu1.50 N O8'
_cod_database_code               7234155
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O1A, O1, Cu1, O2, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O1(0.5) O1A(0.5)
5.a Riding coordinates:
 O8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C13(H13), C12(H12), C2(H2), C10(H10)
;
_shelx_res_checksum              72814
_shelx_fab_checksum              23568
_olex2_submission_special_instructions 'No special instructions were received'