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_7049949
_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         'C30 H20 Ag N5 O2'
_chemical_formula_sum            'C30 H20 Ag N5 O2'
_chemical_formula_weight         590.38
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-01-19
_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                 113.146(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9021(9)
_cell_length_b                   9.9350(8)
_cell_length_c                   23.750(2)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.107
_cell_measurement_theta_min      2.886
_cell_volume                     2365.4(3)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10933
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.772
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2551
_reflns_number_total             4140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01430f2.cif
_cod_data_source_block           181025c
_cod_depositor_comments
'Adding full bibliography for 7049948--7049949.cif.'
_cod_database_code               7049949
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C23(H23), C16(H16), C2(H2), C6(H6), C3(H3), C11(H11), C26(H26),
 C13(H13), C5(H5), C21(H21), C28(H28), C25(H25), C29(H29), C20(H20), C17(H17),
 C1(H1), C22(H22), C19(H19), C9(H9)
;
_shelx_res_checksum              87193
_olex2_submission_special_instructions 'No special instructions were received'