A novel Co(ii)-based MOF with selective fluorescence as a turn-on sensor for biomarker methylmalonic acid
Luo, Rong; Xu, Cun-Gang; Yu, Hai-Jun; Wu, Rui-Xue; Lu, Peng; Fan, Yu-Hua; Shao, Feng; CrystEngComm 25 (2023) 4120–4125; doi:10.1039/D3CE00576C

data_7246982
_publ_section_title
;
 A novel Co(ii)-based MOF with selective fluorescence as a turn-on sensor
 for biomarker methylmalonic acid
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4120
_journal_page_last               4125
_journal_paper_doi               10.1039/D3CE00576C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C45 H30 Co N8 O4, C18 H14 N4, 2(H2 O)'
_chemical_formula_sum            'C63 H48 Co N12 O6'
_chemical_formula_weight         1128.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-04
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-16 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.945(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5155(5)
_cell_length_b                   20.4042(10)
_cell_length_c                   27.4702(15)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    251.00
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.19
_cell_volume                     5282.3(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      251.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1609
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            176739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.764
_diffrn_reflns_theta_max         24.764
_diffrn_reflns_theta_min         1.996
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.7360
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1314 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.9359.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00103(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         9048
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0538P)^2^+3.7156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6064
_reflns_number_total             9048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00576c2.cif
_cod_data_source_block           a_a
_cod_depositor_comments          'Adding full bibliography for 7246982.cif.'
_cod_database_code               7246982
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.925
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6B of O6, H5A of O5
 At 1.5 times of:
  H6A of O6, H5B of O5
2. Restrained distances
 N7-C20
 1.49 with sigma of 0.02
 H5A-H6A
 2.4 with sigma of 0.02
 N7-C19
 1.38 with sigma of 0.02
 H5A-H6B
 2 with sigma of 0.02
 C20-N7
 1.48 with sigma of 0.02
 H6B-H5A
 2.4 with sigma of 0.02
 C20-N8
 1.5 with sigma of 0.02
3.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C43(H43), C44(H44), C23(H23), C11(H11), C9(H9), C19(H19), C39(H39),
 C3(H3), C6(H6), C36(H36), C35(H35), C25(H25), C32(H32), C38(H38), C22(H22),
 C20(H20), C7(H7), C33(H33), C26(H26), C45(H45), C28(H28), C4(H4), C18(H18),
 C29(H29), C17(H17), C14(H14), C42(H42), C41(H41), C15(H15), C56(H56), C50(H50),
  C51(H51), C54(H54), C62(H62), C53(H53), C60(H60), C57(H57), C58(H58),
 C61(H61), C63(H63), C46(H46), C48(H48), C47(H47)
;
_olex2_submission_special_instructions 'No special instructions were received'