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_7249186
_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 H16 Co N6 O4, C3 H7 N O'
_chemical_formula_sum            'C29 H23 Co N7 O5'
_chemical_formula_weight         608.47
_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   geom
_audit_creation_date             2024-06-26
_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                113.5490(10)
_cell_angle_beta                 110.3460(10)
_cell_angle_gamma                90.9320(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1872(8)
_cell_length_b                   11.7035(9)
_cell_length_c                   13.0008(10)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.68
_cell_volume                     1310.40(18)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0172
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8584
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.853
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1201 before and 0.0272 after correction.
The Ratio of minimum to maximum transmission is 0.8239.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       Block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0504P)^2^+0.5615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4847
_reflns_number_total             5409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00360h2.cif
_cod_data_source_block           n160525b
_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               7249186
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.889
_shelx_estimated_absorpt_t_min   0.859
_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
2. Restrained distances
 N7-C32
 1.35 with sigma of 0.02
 O5-C32
 1.25 with sigma of 0.02
 C30-C31
 2.45 with sigma of 0.04
 C31-C32
 2.45 with sigma of 0.04
 C32-C30
 2.45 with sigma of 0.04
 O5-N7
 2.3 with sigma of 0.04
3. Rigid bond restraints
 Co1, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
5. Others
 Fixed Sof: C27(0.9) H27A(0.9) H27B(0.9) H27C(0.9) C28(0.9) H28A(0.9)
 H28B(0.9) H28C(0.9) C29(0.9) H29(0.9) C31(0.1) H31A(0.1) H31B(0.1) H31C(0.1)
 C30(0.1) H30A(0.1) H30B(0.1) H30C(0.1) C32(0.1) H32(0.1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C21(H21), C23(H23), C24(H24), C25(H25), C29(H29),
  C32(H32)
6.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C)
;
_shelx_res_checksum              15023
_shelx_hkl_checksum              45082
_olex2_submission_special_instructions 'No special instructions were received'