#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:52:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/98/7239871.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_7239871
loop_
_publ_author_name
'Wang, Ce'
'Yin, Zheng'
'Cheng, Zhao'
'Ma, Wei-Min'
'Li, Xi-Yao'
'Hu, Xiao-Ting'
'Shi, Rong'
'Chen, Ao-Wei'
'Ma, Yang-Min'
_publ_section_title
;
 A series of anionic MOFs with cluster-based, pillared-layer and
 rod-spacer motifs: near-sunlight white-light emission and selective dye
 capture
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              878
_journal_page_last               887
_journal_paper_doi               10.1039/C9CE01691K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C9 H3 Cd O6, C2 H6 N'
_chemical_formula_sum            'C11 H11 Cd N2 O5'
_chemical_formula_weight         363.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-25 deposited with the CCDC.	2020-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.5634(3)
_cell_length_b                   16.1618(3)
_cell_length_c                   17.1222(3)
_cell_measurement_reflns_used    7692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.80
_cell_volume                     3476.61(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11188
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.741
_diffrn_reflns_theta_min         4.458
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.208
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0888 before and 0.0784 after correction. The Ratio of minimum to maximum transmission is 0.7925. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00034(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0410
_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)+(0.0879P)²+5.7212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3165
_reflns_number_total             3515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01691k2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7239868--7239872.cif.'
_cod_original_cell_volume        3476.59(12)
_cod_database_code               7239871
_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.
;
_shelx_estimated_absorpt_t_max   0.150
_shelx_estimated_absorpt_t_min   0.106
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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 0.94074(2) 0.14297(2) 0.83375(2) 0.01736(16) Uani 1 1 d .
O2 O 0.9247(2) 0.23116(18) 0.63979(17) 0.0275(6) Uani 1 1 d .
O5 O 0.5463(2) 0.41212(19) 0.46383(16) 0.0271(6) Uani 1 1 d .
O4 O 0.5981(2) 0.57480(16) 0.71109(16) 0.0261(6) Uani 1 1 d .
O1 O 0.8705(2) 0.24891(16) 0.76501(15) 0.0286(6) Uani 1 1 d .
O3 O 0.6446(3) 0.5051(2) 0.81636(17) 0.0349(7) Uani 1 1 d .
O6 O 0.6756(3) 0.3258(2) 0.43371(16) 0.0347(7) Uani 1 1 d .
C3 C 0.7442(3) 0.3829(2) 0.7176(2) 0.0260(8) Uani 1 1 d .
H3 H 0.7664 0.3834 0.7694 0.031 Uiso 1 1 calc R
C2 C 0.7846(4) 0.3237(2) 0.6659(2) 0.0256(9) Uani 1 1 d .
C9 C 0.6273(3) 0.3718(2) 0.4823(2) 0.0238(8) Uani 1 1 d .
C1 C 0.8667(3) 0.2626(2) 0.6930(2) 0.0256(8) Uani 1 1 d .
C4 C 0.6700(3) 0.4417(2) 0.6912(2) 0.0246(8) Uani 1 1 d .
C8 C 0.6349(3) 0.5103(2) 0.7433(2) 0.0253(8) Uani 1 1 d .
C5 C 0.6324(3) 0.4386(2) 0.6148(2) 0.0256(8) Uani 1 1 d .
H5 H 0.5823 0.4769 0.5977 0.031 Uiso 1 1 calc R
C7 C 0.7475(4) 0.3218(2) 0.5890(2) 0.0246(8) Uani 1 1 d .
H7 H 0.7748 0.2829 0.5543 0.030 Uiso 1 1 calc R
C6 C 0.6704(3) 0.3772(2) 0.5637(2) 0.0238(8) Uani 1 1 d .
N1 N 0.6321(5) 0.3951(3) 0.9396(3) 0.0555(13) Uani 1 1 d .
C10 C 0.7208(7) 0.3967(4) 0.9948(5) 0.077(2) Uani 1 1 d .
H10A H 0.7313 0.4523 1.0131 0.116 Uiso 1 1 calc R
H10B H 0.7049 0.3613 1.0383 0.116 Uiso 1 1 calc R
H10C H 0.7842 0.3777 0.9693 0.116 Uiso 1 1 calc R
C11 C 0.6131(8) 0.3117(5) 0.9102(5) 0.086(3) Uani 1 1 d .
H11A H 0.5546 0.3126 0.8742 0.129 Uiso 1 1 calc R
H11B H 0.6757 0.2920 0.8841 0.129 Uiso 1 1 calc R
H11C H 0.5964 0.2756 0.9531 0.129 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 Cd1 Cd1 80.39(7) 3_756 3_756
O2 Cd1 O5 89.83(11) 3_756 2_655
O2 Cd1 O4 74.70(11) 3_756 6_657
O2 Cd1 O4 127.76(10) 3_756 8_755
O2 Cd1 O1 85.31(11) 3_756 .
O2 Cd1 O3 155.70(11) 3_756 8_755
O2 Cd1 O6 100.80(12) 3_756 2_655
O2 Cd1 C9 95.98(12) 3_756 2_655
O5 Cd1 Cd1 142.27(7) 2_655 3_756
O5 Cd1 O4 130.45(10) 2_655 8_755
O5 Cd1 O3 78.97(10) 2_655 8_755
O5 Cd1 C9 27.63(11) 2_655 2_655
O4 Cd1 Cd1 47.39(7) 8_755 3_756
O4 Cd1 Cd1 48.22(7) 6_657 3_756
O4 Cd1 O5 94.06(9) 6_657 2_655
O4 Cd1 O4 71.23(13) 6_657 8_755
O4 Cd1 O3 84.56(11) 6_657 8_755
O4 Cd1 O3 53.31(9) 8_755 8_755
O4 Cd1 C9 121.66(11) 6_657 2_655
O4 Cd1 C9 135.62(11) 8_755 2_655
O1 Cd1 Cd1 73.58(7) . 3_756
O1 Cd1 O5 142.23(10) . 2_655
O1 Cd1 O4 120.36(10) . 6_657
O1 Cd1 O4 79.29(9) . 8_755
O1 Cd1 O3 116.61(11) . 8_755
O1 Cd1 O6 88.46(10) . 2_655
O1 Cd1 C9 115.82(11) . 2_655
O3 Cd1 Cd1 95.29(7) 8_755 3_756
O3 Cd1 C9 84.08(11) 8_755 2_655
O6 Cd1 Cd1 161.90(7) 2_655 3_756
O6 Cd1 O5 55.71(10) 2_655 2_655
O6 Cd1 O4 127.99(11) 2_655 8_755
O6 Cd1 O4 149.71(10) 2_655 6_657
O6 Cd1 O3 90.67(12) 2_655 8_755
O6 Cd1 C9 28.09(11) 2_655 2_655
C9 Cd1 Cd1 169.79(9) 2_655 3_756
C1 O2 Cd1 122.5(2) . 3_756
C9 O5 Cd1 89.2(2) . 2_654
Cd1 O4 Cd1 84.39(9) 6_567 8_765
C8 O4 Cd1 94.0(2) . 8_765
C8 O4 Cd1 145.2(3) . 6_567
C1 O1 Cd1 131.4(2) . .
C8 O3 Cd1 91.0(2) . 8_765
C9 O6 Cd1 93.1(2) . 2_654
C2 C3 H3 120.0 . .
C2 C3 C4 120.0(3) . .
C4 C3 H3 120.0 . .
C3 C2 C1 120.2(3) . .
C7 C2 C3 119.4(4) . .
C7 C2 C1 120.4(3) . .
O5 C9 Cd1 63.2(2) . 2_654
O5 C9 O6 122.0(4) . .
O5 C9 C6 120.0(4) . .
O6 C9 Cd1 58.8(2) . 2_654
O6 C9 C6 118.0(4) . .
C6 C9 Cd1 176.8(3) . 2_654
O2 C1 C2 115.7(3) . .
O1 C1 O2 127.8(4) . .
O1 C1 C2 116.5(3) . .
C3 C4 C8 120.5(3) . .
C5 C4 C3 120.2(3) . .
C5 C4 C8 119.3(3) . .
O4 C8 C4 117.4(3) . .
O3 C8 O4 121.5(3) . .
O3 C8 C4 121.1(3) . .
C4 C5 H5 120.2 . .
C4 C5 C6 119.6(4) . .
C6 C5 H5 120.2 . .
C2 C7 H7 119.6 . .
C6 C7 C2 120.8(3) . .
C6 C7 H7 119.6 . .
C5 C6 C9 119.8(4) . .
C7 C6 C9 120.4(3) . .
C7 C6 C5 119.8(3) . .
C11 N1 C10 111.4(6) . .
N1 C10 H10A 109.5 . .
N1 C10 H10B 109.5 . .
N1 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 H11A 109.5 . .
N1 C11 H11B 109.5 . .
N1 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cd1 3.2314(5) 3_756
Cd1 O2 2.257(3) 3_756
Cd1 O5 2.404(3) 2_655
Cd1 O4 2.390(3) 6_657
Cd1 O4 2.421(3) 8_755
Cd1 O1 2.257(3) .
Cd1 O3 2.490(3) 8_755
Cd1 O6 2.307(3) 2_655
Cd1 C9 2.693(4) 2_655
O2 Cd1 2.257(3) 3_756
O2 C1 1.272(5) .
O5 Cd1 2.404(3) 2_654
O5 C9 1.249(5) .
O4 Cd1 2.421(3) 8_765
O4 Cd1 2.390(3) 6_567
O4 C8 1.267(5) .
O1 C1 1.253(5) .
O3 Cd1 2.490(3) 8_765
O3 C8 1.259(5) .
O6 Cd1 2.307(3) 2_654
O6 C9 1.270(5) .
C3 H3 0.9300 .
C3 C2 1.399(5) .
C3 C4 1.405(5) .
C2 C1 1.503(5) .
C2 C7 1.396(5) .
C9 Cd1 2.693(4) 2_654
C9 C6 1.498(5) .
C4 C8 1.490(5) .
C4 C5 1.391(5) .
C5 H5 0.9300 .
C5 C6 1.408(5) .
C7 H7 0.9300 .
C7 C6 1.389(6) .
N1 C10 1.461(10) .
N1 C11 1.458(10) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
