#------------------------------------------------------------------------------
#$Date: 2019-12-03 07:28:17 +0200 (Tue, 03 Dec 2019) $
#$Revision: 244880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239624.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239624
loop_
_publ_author_name
'Jia, Lei'
'Xue, Zhe'
'Zhu, Rong-Rong'
'Yan, Tong'
'Wang, Yu-Na'
'Zhang, Suo-Shu'
'Geng, Xiao'
'Du, Lin'
'Zhao, Qi-Hua'
_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 λ/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/[σ²(Fo²)+(0.0323P)²+3.3226P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Cd1 Cd 0.37315(2) 0.08362(2) 0.03979(2) 0.04230(9) Uani 1 1 d .
Br1 Br 0.36525(5) 0.34107(2) -0.34460(4) 0.1232(3) Uani 1 1 d .
O1 O 0.39311(18) 0.07847(13) -0.09114(14) 0.0566(6) Uani 1 1 d .
O2 O 0.3833(2) 0.19117(14) -0.05953(15) 0.0707(8) Uani 1 1 d .
O3 O 0.3655(2) -0.00234(14) 0.12916(16) 0.0724(8) Uani 1 1 d .
O4 O 0.3485(2) -0.07654(16) 0.02468(15) 0.0731(8) Uani 1 1 d .
O5 O 0.5359(2) 0.06359(19) 0.08427(19) 0.0568(7) Uani 1 1 d .
N1 N 0.20694(19) 0.07863(14) -0.00844(16) 0.0463(7) Uani 1 1 d .
N2 N 0.36465(19) 0.16592(14) 0.13903(15) 0.0443(6) Uani 1 1 d .
C14 C 0.3879(2) 0.1437(2) -0.1096(2) 0.0480(8) Uani 1 1 d .
C20 C 0.3827(2) 0.16168(16) -0.19948(19) 0.0405(7) Uani 1 1 d .
C15 C 0.3791(2) 0.23147(18) -0.2255(2) 0.0521(9) Uani 1 1 d .
H15 H 0.3824 0.2682 -0.1878 0.063 Uiso 1 1 calc R
C16 C 0.3704(3) 0.24572(18) -0.3078(2) 0.0565(9) Uani 1 1 d .
C17 C 0.3648(2) 0.19233(19) -0.3662(2) 0.0514(9) Uani 1 1 d .
H17 H 0.3590 0.2031 -0.4216 0.062 Uiso 1 1 calc R
C18 C 0.3679(2) 0.12288(17) -0.33993(18) 0.0389(7) Uani 1 1 d .
C19 C 0.3776(2) 0.10855(17) -0.25706(19) 0.0398(7) Uani 1 1 d .
H19 H 0.3806 0.0617 -0.2396 0.048 Uiso 1 1 calc R
C21 C 0.3604(2) -0.0631(2) 0.0994(2) 0.0515(9) Uani 1 1 d .
C5 C 0.1722(3) 0.03321(18) -0.0683(2) 0.0535(9) Uani 1 1 d .
H5 H 0.2145 0.0051 -0.0902 0.064 Uiso 1 1 calc R
C4 C 0.0770(3) 0.02621(18) -0.0989(2) 0.0564(9) Uani 1 1 d .
H4 H 0.0563 -0.0058 -0.1410 0.068 Uiso 1 1 calc R
C3 C 0.0117(3) 0.06662(19) -0.0675(2) 0.0562(10) Uani 1 1 d .
C2 C 0.0473(3) 0.1127(2) -0.0056(2) 0.0578(10) Uani 1 1 d .
H2 H 0.0061 0.1407 0.0179 0.069 Uiso 1 1 calc R
C1 C 0.1443(3) 0.11778(19) 0.0220(2) 0.0524(9) Uani 1 1 d .
H1 H 0.1667 0.1499 0.0636 0.063 Uiso 1 1 calc R
C12 C 0.3766(3) 0.14585(18) 0.2170(2) 0.0563(9) Uani 1 1 d .
H12 H 0.3818 0.0978 0.2288 0.068 Uiso 1 1 calc R
C13 C 0.3818(3) 0.19260(19) 0.2814(2) 0.0554(9) Uani 1 1 d .
C9 C 0.3747(2) 0.26423(18) 0.26593(19) 0.0428(8) Uani 1 1 d .
C10 C 0.3607(2) 0.28479(17) 0.1853(2) 0.0498(8) Uani 1 1 d .
H10 H 0.3543 0.3325 0.1720 0.060 Uiso 1 1 calc R
C11 C 0.3560(2) 0.23503(17) 0.1238(2) 0.0483(8) Uani 1 1 d .
H11 H 0.3464 0.2503 0.0696 0.058 Uiso 1 1 calc R
C8 C 0.3862(2) 0.31471(19) 0.3374(2) 0.0551(9) Uani 1 1 d .
H8A H 0.4466 0.3048 0.3727 0.066 Uiso 1 1 calc R
H8B H 0.3370 0.3044 0.3687 0.066 Uiso 1 1 calc R
C7 C 0.3826(2) 0.39271(19) 0.3182(2) 0.0563(10) Uani 1 1 d .
H7A H 0.3194 0.4049 0.2895 0.068 Uiso 1 1 calc R
H7B H 0.4269 0.4032 0.2821 0.068 Uiso 1 1 calc R
C6 C 0.4073(3) 0.4382(2) 0.3961(3) 0.0711(12) Uani 1 1 d .
H6A H 0.3907 0.4871 0.3827 0.085 Uiso 1 1 calc R
H6B H 0.3704 0.4224 0.4362 0.085 Uiso 1 1 calc R
H5A H 0.568(3) 0.070(2) 0.048(3) 0.074(15) Uiso 1 1 d .
H13 H 0.391(2) 0.1777(19) 0.336(2) 0.066(11) Uiso 1 1 d .
H5B H 0.542(3) 0.026(2) 0.093(3) 0.075(18) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cd1 O2 52.98(8) . .
O1 Cd1 O5 90.02(10) . .
O1 Cd1 N1 88.36(9) . .
O1 Cd1 N2 139.43(9) . .
O3 Cd1 O1 130.24(10) . .
O3 Cd1 O2 176.70(9) . .
O3 Cd1 O5 80.82(12) . .
O3 Cd1 N1 91.47(10) . .
O3 Cd1 N2 90.15(10) . .
O5 Cd1 O2 98.91(11) . .
O5 Cd1 N1 168.37(11) . .
N1 Cd1 O2 89.29(9) . .
N2 Cd1 O2 86.58(9) . .
N2 Cd1 O5 93.76(10) . .
N2 Cd1 N1 94.96(9) . .
C14 O1 Cd1 100.3(2) . .
C14 O2 Cd1 82.8(2) . .
C21 O3 Cd1 114.7(2) . .
C5 N1 Cd1 119.3(2) . .
C1 N1 Cd1 123.8(2) . .
C1 N1 C5 116.9(3) . .
C12 N2 Cd1 119.5(2) . .
C12 N2 C11 117.1(3) . .
C11 N2 Cd1 123.2(2) . .
O1 C14 C20 116.4(3) . .
O2 C14 O1 123.6(3) . .
O2 C14 C20 119.9(3) . .
C15 C20 C14 120.8(3) . .
C19 C20 C14 120.2(3) . .
C19 C20 C15 119.0(3) . .
C16 C15 C20 119.2(3) . .
C15 C16 Br1 119.7(3) . .
C15 C16 C17 122.1(3) . .
C17 C16 Br1 118.2(3) . .
C18 C17 C16 118.5(3) . .
C17 C18 C19 119.4(3) . .
C17 C18 C21 120.7(3) . 6
C19 C18 C21 119.9(3) . 6
C20 C19 C18 121.9(3) . .
O3 C21 C18 115.9(3) . 6_556
O4 C21 O3 124.7(3) . .
O4 C21 C18 119.4(4) . 6_556
N1 C5 C4 123.1(3) . .
C5 C4 C3 120.2(4) . .
C4 C3 C6 120.4(4) . 8_455
C2 C3 C4 116.7(3) . .
C2 C3 C6 122.8(4) . 8_455
C3 C2 C1 120.2(3) . .
N1 C1 C2 122.9(3) . .
N2 C12 C13 123.4(3) . .
C12 C13 C9 119.7(3) . .
C13 C9 C8 118.8(3) . .
C10 C9 C13 116.9(3) . .
C10 C9 C8 124.2(3) . .
C9 C10 C11 120.4(3) . .
N2 C11 C10 122.6(3) . .
C9 C8 C7 117.3(3) . .
C8 C7 C6 112.1(3) . .
C3 C6 C7 111.0(3) 8_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.244(2) .
Cd1 O2 2.638(3) .
Cd1 O3 2.216(2) .
Cd1 O5 2.346(3) .
Cd1 N1 2.372(3) .
Cd1 N2 2.285(2) .
Br1 C16 1.901(3) .
O1 C14 1.270(4) .
O2 C14 1.234(4) .
O3 C21 1.247(4) .
O4 C21 1.246(4) .
N1 C5 1.338(4) .
N1 C1 1.333(4) .
N2 C12 1.328(4) .
N2 C11 1.333(4) .
C14 C20 1.517(4) .
C20 C15 1.387(5) .
C20 C19 1.379(4) .
C15 C16 1.374(5) .
C16 C17 1.391(5) .
C17 C18 1.382(5) .
C18 C19 1.382(4) .
C18 C21 1.504(5) 6
C21 C18 1.504(5) 6_556
C5 C4 1.372(5) .
C4 C3 1.383(5) .
C3 C2 1.372(5) .
C3 C6 1.511(5) 8_455
C2 C1 1.385(5) .
C12 C13 1.378(5) .
C13 C9 1.379(5) .
C9 C10 1.371(5) .
C9 C8 1.508(4) .
C10 C11 1.381(4) .
C8 C7 1.508(5) .
C7 C6 1.538(5) .
C6 C3 1.511(5) 8_556
