A novel fluorescence phenomenon caused by amine induced ion-exchange between Cd2+ and Fe3+ ions
Jia, Lei; Xue, Zhe; Zhu, Rong-Rong; Yan, Tong; Wang, Yu-Na; Zhang, Suo-Shu; Geng, Xiao; Du, Lin; Zhao, Qi-Hua; RSC Advances 9 (2019) 39854–; doi:10.1039/C9RA07559C

data_7239623
_publ_section_title
;
 A novel fluorescence phenomenon caused by amine induced ion-exchange
 between Cd2+ and Fe3+ ions
;
_journal_issue                   68
_journal_name_full               'RSC Advances'
_journal_page_first              39854
_journal_paper_doi               10.1039/C9RA07559C
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C18 H11 Br Cd N3 O4, H2 O, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C19.5 H16.5 Br Cd N3.5 O5.5'
_chemical_formula_weight         580.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-09 deposited with the CCDC.	2019-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.660(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.661(4)
_cell_length_b                   13.297(3)
_cell_length_c                   23.290(5)
_cell_measurement_reflns_used    3755
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.595
_cell_measurement_theta_min      2.428
_cell_volume                     4595.1(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15141
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.237
_diffrn_reflns_theta_min         1.846
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.779
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0683P)^2^+3.7742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3775
_reflns_number_total             5324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra07559c2.cif
_cod_data_source_block           1
_cod_original_cell_volume        4595.0(18)
_cod_original_formula_sum        'C19.50 H16.50 Br Cd N3.50 O5.50'
_cod_database_code               7239623
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N3-C11
 1.46 with sigma of 0.02
 N4A-C19A = N4A-C20A = N4A-C21A
 1.48 with sigma of 0.01
 C19A-C21A
 2.5 with sigma of 0.02
 C21A-C20A
 2.5 with sigma of 0.02
 C20A-C19A
 2.5 with sigma of 0.02
 O6A-C21A
 1.2 with sigma of 0.02
 N4A-O6A
 2.2 with sigma of 0.02
 O6A-C19A
 3 with sigma of 0.02
 O6-C21
 1.2 with sigma of 0.01
 N0AA-C19 = N0AA-C20 = C21-N0AA
 1.48 with sigma of 0.01
3. Restrained planarity
 N4A, C21A, O6A, C19A, C20A
 with sigma of 0.01
 N0AA, O6, C21, C19, C20
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C21 \\sim O6 \\sim N0AA \\sim C19 \\sim C20: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C20 \\sim O6 \\sim C21 \\sim N0AA \\sim C19 \\sim C21A \\sim O6A \\sim N4A
\\sim C19A \\sim C20A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(N0AA) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(N0AA) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C21A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C19A)
\\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O6) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(N0AA) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C21, O6, N0AA, C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21A, O6A, N4A, C19A, C20A, C20, O6, C21, N0AA, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Sof(O6A)=Sof(C21A)=Sof(H21A)=Sof(N4A)=Sof(C19A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=
 Sof(C20A)=Sof(H20d)=Sof(H20e)=Sof(H20f)=0.5*(1-FVAR(2))
 Sof(O6)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C20)=Sof(H20a)=Sof(H20b)=
 Sof(H20c)=Sof(N0AA)=Sof(C21)=Sof(H21)=0.5*FVAR(2)
7.a Riding coordinates:
 O5(H5a,H5b), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C19A(H19d,H19e,H19f),
 C20A(H20d,H20e,H20f)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C10(H10), C5(H5), C12(H12), N3(H3a), C13(H13), C17(H17),
 C18(H18), C15(H15), C16(H16), C21(H21), C21A(H21A)
;
_shelx_res_checksum              71032
_olex2_submission_special_instructions 'No special instructions were received'