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_7062077
_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 Mn, 2(C19 H18 P)'
_chemical_formula_sum            'C38 H36 Br4 Mn P2'
_chemical_formula_weight         929.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2c9js0
_audit_creation_date             2022-10-22
_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                 105.096(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7773(12)
_cell_length_b                   12.5160(14)
_cell_length_c                   16.6131(19)
_cell_measurement_reflns_used    2816
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.54
_cell_volume                     1962.8(4)
_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 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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10035
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.270
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.514
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4167
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1476 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.5584.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 1603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0244P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                4800
_reflns_number_total             6317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04869h2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7062077--7062078.cif.'
_cod_database_code               7062077
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.465
_shelx_estimated_absorpt_t_min   0.345
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C36 \\sim C35 \\sim C34: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C20(H20), C19(H19), C24(H24), C31(H31), C30(H30),
 C29(H29), C28(H28), C27(H27), C6(H6), C2(H2), C1(H1), C3(H3), C4(H4), C14(H14),
  C18(H18), C17(H17), C16(H16), C15(H15), C11(H11), C10(H10), C9(H9), C8(H8),
 C12(H12), C37(H37), C33(H33), C34(H34), C35(H35), C36(H36)
2.b Fitted hexagon refined as free rotating group:
 C23(C22,C21,C20,C19,C24), C31(C30,C29,C28,C27,C26), C6(C2,C1,C3,C4,C5),
 C14(C13,C18,C17,C16,C15), C11(C10,C9,C8,C7,C12), C37(C32,C33,C34,C35,C36)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              41506
_olex2_submission_special_instructions 'No special instructions were received'