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_7249185
_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, 3[H2O]'
_chemical_formula_sum            'C26 H22 Co N6 O7'
_chemical_formula_weight         589.434
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-06-08
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.30 svn.r93eb12d9 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                112.942(2)
_cell_angle_beta                 112.305(2)
_cell_angle_gamma                90.803(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1722(11)
_cell_length_b                   11.4638(13)
_cell_length_c                   13.3885(16)
_cell_measurement_reflns_used    2673
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.66
_cell_volume                     1305.9(3)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9818
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0885 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.8835.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       Block
_exptl_crystal_F_000             607.167
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.3787
_refine_diff_density_min         -0.2993
_refine_diff_density_rms         0.0647
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             11.2000
_refine_ls_goodness_of_fit_ref   1.0859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.0774
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.0345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4178
_reflns_number_total             4858
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00360h2.cif
_cod_data_source_block           n160527a_sq
_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_original_formula_sum        'C26 H22 Co1 N6 O7'
_cod_database_code               7249185
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 N1, N2, N3, C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, N3, N1, C1, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.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), C22(H22), C23(H23), C25(H25)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'