An insight into sensitive detection of metal ions using a novel cobalt MOF: single crystal, photoluminescence, and theoretical studies
Rana, Love Karan; Kaur, Prabhjyot; Maris, Thierry; Duong, Adam; CrystEngComm  (2022) –; doi:10.1039/D2CE00385F

data_7245184
_publ_section_title
;
 An insight into sensitive detection of metal ions using a novel cobalt
 MOF: single crystal, photoluminescence, and theoretical studies
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00385F
_journal_year                    2022
_chemical_formula_moiety         'C54 H46 Co3 N6 O16, C3 H7 N O'
_chemical_formula_sum            'C57 H53 Co3 N7 O17'
_chemical_formula_weight         1284.85
_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             2021-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2021-12-21 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                96.900(10)
_cell_angle_beta                 90.088(9)
_cell_angle_gamma                97.374(11)
_cell_formula_units_Z            2
_cell_length_a                   9.505(2)
_cell_length_b                   18.124(4)
_cell_length_c                   18.211(4)
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    100
_cell_measurement_theta_max      61.423
_cell_measurement_theta_min      2.477
_cell_volume                     3088.2(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10277
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        65.390
_diffrn_reflns_theta_max         65.390
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    6.848
_exptl_absorpt_correction_T_max  0.2172
_exptl_absorpt_correction_T_min  0.0683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1366 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.3145.
;
_exptl_crystal_colour            'clear light Pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       plate
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10277
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1718P)^2^+0.1547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.2911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6081
_reflns_number_total             10277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00385f2.cif
_cod_data_source_block           ada268_sq_tw
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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.

data item '_exptl_crystal_colour_primary' value 'Pink' was changed to
'pink' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3088.2(11)
_cod_database_code               7245184
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.578
_shelx_estimated_absorpt_t_min   0.372
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.759(4)
 0.241(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
4.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), C1(H1), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C35(H35), C39(H39), C40(H40), C42(H42),
 C44(H44), C45(H45), C47(H47), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_shelx_res_checksum              11973
_shelx_hkl_checksum              20355
_shelx_fab_checksum              61562
_olex2_submission_special_instructions 'No special instructions were received'