Two novel metal-organic frameworks based on pyridyl-imidazole-carboxyl multifunctional ligand: selective CO<sub>2</sub> capture and multiresponsive luminescence sensor.
Feng, Dou-Dou; Zhao, Yu-Di; Wang, Xiao-Qing; Fang, Dong-Dong; Tang, Jing; Fan, Li-Ming; Yang, Jie; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10892–10900; doi:10.1039/c9dt01430f

data_7049948
_publ_section_title
;
 Two novel metal-organic frameworks based on pyridyl-imidazole-carboxyl
 multifunctional ligand: selective CO<sub>2</sub> capture and
 multiresponsive luminescence sensor.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10892
_journal_page_last               10900
_journal_paper_doi               10.1039/c9dt01430f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '0.5(C120 H80 Mn2 N20 O8)'
_chemical_formula_sum            'C60 H40 Mn N10 O4'
_chemical_formula_weight         1019.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-14 deposited with the CCDC.    2019-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.418(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8410(6)
_cell_length_b                   23.110(2)
_cell_length_c                   24.261(2)
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      132.1212
_cell_measurement_theta_min      4.1242
_cell_volume                     2709.4(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.1819
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.030
_diffrn_reflns_theta_max         66.030
_diffrn_reflns_theta_min         2.643
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0059(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.2412
_refine_ls_R_factor_gt           0.1069
_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/[\s^2^(Fo^2^)+(0.1400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.3287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1611
_reflns_number_total             4731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01430f2.cif
_cod_data_source_block           180805a
_cod_depositor_comments
'Adding full bibliography for 7049948--7049949.cif.'
_cod_database_code               7049948
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.682
_shelx_estimated_absorpt_t_min   0.655
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C14-C22
 1.5 with sigma of 0.02
 C14-C22A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22A \\sim C23A \\sim C25A \\sim C27A \\sim C24A \\sim C26A \\sim N3A \\sim N4A
\\sim C15A \\sim C28A \\sim C29A \\sim C23 \\sim C22 \\sim C27 \\sim C26 \\sim
C25 \\sim C24 \\sim N3 \\sim C15 \\sim N4 \\sim C29 \\sim C28: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N3) = Uanis(N3A)
Uanis(N4A) = Uanis(N4)
4. Others
 Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=FVAR(1)
 Sof(N4)=Sof(C15)=Sof(H15)=Sof(N3)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=
 Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=1-FVAR(2)
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C25A)=Sof(C27A)=Sof(H27A)=Sof(C24A)=
 Sof(H24A)=Sof(C26A)=Sof(H26A)=Sof(C15A)=Sof(H15A)=Sof(N4A)=Sof(C29A)=Sof(H29A)=
 Sof(C28A)=Sof(H28A)=Sof(N3A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C17(H17), C18(H18), C18A(H18A), C17A(H17A), C20A(H20A),
 C21A(H21A), C5(H5), C8(H8), C3(H3), C6(H6), C1(H1), C9(H9), C11(H11), C2(H2),
 C13(H13), C23A(H23A), C27A(H27A), C24A(H24A), C26A(H26A), C15(H15), C28(H28),
 C29(H29), C23(H23), C24(H24), C26(H26), C27(H27), C15A(H15A), C29A(H29A),
 C28A(H28A)
5.b Fitted pentagon refined as free rotating group:
 N4(C15,N3,C28,C29), C15A(N4A,C29A,C28A,N3A)
5.c Fitted hexagon refined as free rotating group:
 C22(C23,C24,C25,C26,C27)
;
_shelx_res_checksum              23222
_olex2_submission_special_instructions 'No special instructions were received'