Solvent- and tatrz-induced single-crystal-to-single-crystal transformations within cobalt(ii)-triazole MOFs: a luminescent probe for frankincense
Feng, Jialin; Mu, Jianshuai; Liu, Zhengyu; Cheng, Lin; Li, Siyu; Cheng, Xin; Zhang, Shaowei; Meng, Xin; Wang, Ying; CrystEngComm 26 (2024) 4953–4957; doi:10.1039/D4CE00360H

data_7249187
_publ_section_title
;
 Solvent- and tatrz-induced single-crystal-to-single-crystal
 transformations within cobalt(ii)-triazole MOFs: a luminescent probe for
 frankincense
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              4953
_journal_page_last               4957
_journal_paper_doi               10.1039/D4CE00360H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C26 H18 Co N6 O5, C9 H6 N3'
_chemical_formula_sum            'C35 H24 Co N9 O5'
_chemical_formula_weight         709.56
_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             2024-04-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                63.824(12)
_cell_angle_beta                 70.563(13)
_cell_angle_gamma                79.963(13)
_cell_formula_units_Z            2
_cell_length_a                   10.242(7)
_cell_length_b                   12.786(8)
_cell_length_c                   13.807(9)
_cell_measurement_reflns_used    911
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      2.30
_cell_volume                     1529.4(17)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0686
_diffrn_reflns_av_unetI/netI     0.1278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10068
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1277 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.7109.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       Block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0731
_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^)+(0.0810P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3431
_reflns_number_total             6330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00360h2.cif
_cod_data_source_block           n160612a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249185--7249187.cif.
;
_cod_database_code               7249187
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.875
_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.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34)
;
_shelx_res_checksum              27675
_shelx_hkl_checksum              7686
_olex2_submission_special_instructions 'No special instructions were received'