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_7239624
_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         'C21 H19 Br Cd N2 O5'
_chemical_formula_sum            'C21 H19 Br Cd N2 O5'
_chemical_formula_weight         571.69
_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     direct
_audit_creation_date             2019-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-12 deposited with the CCDC.	2019-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.615(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.340(2)
_cell_length_b                   18.918(3)
_cell_length_c                   16.582(3)
_cell_measurement_reflns_used    5158
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.266
_cell_measurement_theta_min      0.023
_cell_volume                     4421.5(12)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2003)'
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.939
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14786
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_min         1.802
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.742315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0666 before and 0.0298 after correction.
The Ratio of minimum to maximum transmission is 0.7423.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0323P)^2^+3.3226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3613
_reflns_number_total             5158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra07559c2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4421.3(13)
_cod_database_code               7239624
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C19(H19), C5(H5), C4(H4), C2(H2), C1(H1), C12(H12),
 C10(H10), C11(H11)
;
_shelx_res_checksum              31704
_olex2_submission_special_instructions 'No special instructions were received'