Development and mechanism of a fluorescent probe for a Mn(ii) ionic complex capable of recognizing chloroform vapor molecules
Wu, Yu-Li; Hou, Guo-Liang; Cui, Hai-Xia; Chen, Lei; Zhou, Hui-Di; Chen, Jian-Min; New Journal of Chemistry 46 (2022) 22509–22512; doi:10.1039/D2NJ04869H

data_7062078
_publ_section_title
;
 Development and mechanism of a fluorescent probe for a Mn(ii) ionic
 complex capable of recognizing chloroform vapor molecules
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22509
_journal_page_last               22512
_journal_paper_doi               10.1039/D2NJ04869H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'Br4 Mn1, 2(C19 H18 P1), C1 H1 Cl3'
_chemical_formula_sum            'C39 H37 Br4 Cl3 Mn P2'
_chemical_formula_weight         1048.55
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2c9jw3
_audit_creation_date             2022-10-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-02 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   10.852(4)
_cell_length_b                   10.852(4)
_cell_length_c                   41.832(14)
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.22
_cell_volume                     4266(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            20862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.947
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.346
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.6898.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0353P)^2^+3.6402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3127
_reflns_number_total             5040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04869h2.cif
_cod_data_source_block           2_a
_cod_depositor_comments
'Adding full bibliography for 7062077--7062078.cif.'
_cod_database_code               7062078
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.477
_shelx_estimated_absorpt_t_min   0.356
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.81414
 0.18586
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H28A(0.3333) H28B(0.3333) H28C(0.3333) H21A(0.3333) H21B(0.3333)
 H21C(0.3333) H14A(0.3333) H14B(0.3333) H14C(0.3333) H7A(0.3333) H7B(0.3333)
 H7C(0.3333)
4.a Ternary CH refined with riding coordinates:
 C29(H29), C30(H30)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C13(H13), C12(H12), C2(H2), C1(H1), C6(H6), C5(H5),
 C3(H3), C17(H17), C15(H15), C16(H16), C20(H20), C18(H18), C23(H23), C22(H22),
 C27(H27), C26(H26), C24(H24)
4.c Fitted hexagon refined as free rotating group:
 C11(C10,C9,C8,C13,C12), C2(C1,C6,C5,C4,C3), C17(C15,C16,C20,C19,C18), C23(C22,
 C27,C26,C25,C24)
4.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              72788
_olex2_submission_special_instructions 'No special instructions were received'