Smart crystalline framework materials with a triazole carboxylic acid ligand: fluorescence sensing and catalytic reduction of PNP.
Lv, Qiu; Guan, Qing Lin; Li, Jin Long; Li, Jin Xiao; Jin, Jing; Bai, Feng Ying; Xing, Yong Heng; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt02406g

data_7714427
_publ_section_title
;
 Smart crystalline framework materials with a triazole carboxylic acid
 ligand: fluorescence sensing and catalytic reduction of PNP.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02406g
_journal_year                    2023
_chemical_formula_moiety         'C22 H20 Co N6 O10'
_chemical_formula_sum            'C22 H20 Co N6 O10'
_chemical_formula_weight         587.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-12 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                103.327(2)
_cell_angle_beta                 98.837(2)
_cell_angle_gamma                103.314(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9869(7)
_cell_length_b                   7.2719(8)
_cell_length_c                   12.7840(13)
_cell_measurement_reflns_used    2553
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.968
_cell_measurement_theta_min      2.995
_cell_volume                     600.22(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.801
_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  0.0113
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4175
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.200
_diffrn_reflns_theta_min         2.995
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       plate
_exptl_crystal_F_000             301
_exptl_crystal_size_max          0.1278
_exptl_crystal_size_mid          0.0727
_exptl_crystal_size_min          0.0698
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0386P)^2^+0.2469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2807
_reflns_number_total             3125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02406g2.cif
_cod_data_source_block           1
_cod_database_code               7714427
_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) groups
2. Restrained distances
 O5-H5B = O5-H5A
 0.85 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              88192
_olex2_submission_special_instructions 'No special instructions were received'