#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:53:55 +0100 (vie 25 de mar de 2016) $
#$Revision: 180101 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/47/7054756.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_7054756
loop_
_publ_author_name
'Wang, Fengqin'
'Dong, Caifu'
'Wang, Chengmiao'
'Yu, Zongchao'
'Guo, Shukun'
'Wang, Zechuan'
'Zhao, Yongnan'
'Li, Guodong'
_publ_section_title
;
 Fluorescence detection of aromatic amines and photocatalytic degradation
 of rhodamine B under UV light irradiation by luminescent metal--organic
 frameworks
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              4437
_journal_paper_doi               10.1039/C4NJ02356K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C8 H11 Cd N O7'
_chemical_formula_weight         345.58
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-31 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                84.04(3)
_cell_angle_beta                 76.23(3)
_cell_angle_gamma                66.04(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7683(16)
_cell_length_b                   8.6089(17)
_cell_length_c                   8.6695(17)
_cell_measurement_reflns_used    1880
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8704
_cell_measurement_theta_min      2.4190
_cell_volume                     514.6(2)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5113
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         2.419
_diffrn_source                   'rotating anode'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.7826
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2395
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²+0.3247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2212
_reflns_number_total             2395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4nj02356k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7054755--7054756.cif.
;
_cod_database_code               7054756
#BEGIN Tags that were not found in dictionaries:
_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_min   0.673
_shelx_estimated_absorpt_t_max   0.783
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_refinement_flags_adp
Cd1 Cd 0.96575(2) 0.10793(2) -0.20958(2) 0.00505(7) Uani 1 1 d . .
O1 O 0.7760(3) 0.2954(2) -0.0174(2) 0.0120(4) Uani 1 1 d . .
O2 O 0.7809(3) 0.0500(2) 0.0931(2) 0.0086(4) Uani 1 1 d . .
O3 O 0.1881(3) 0.1024(2) 0.5352(2) 0.0106(4) Uani 1 1 d . .
O4 O 0.1124(3) 0.3004(3) 0.7101(2) 0.0117(4) Uani 1 1 d . .
N1 N 0.2874(3) 0.7569(3) 0.3556(3) 0.0090(4) Uani 1 1 d D .
H1A H 0.376(3) 0.792(4) 0.296(3) 0.011 Uiso 1 1 d D U
H1B H 0.255(4) 0.802(4) 0.4518(19) 0.011 Uiso 1 1 d D U
C1 C 0.7148(4) 0.2112(3) 0.0925(3) 0.0067(5) Uani 1 1 d . .
C2 C 0.5546(4) 0.3079(3) 0.2263(3) 0.0071(5) Uani 1 1 d . .
C3 C 0.4996(4) 0.4830(3) 0.2343(3) 0.0073(5) Uani 1 1 d . .
H3 H 0.5646 0.5383 0.1566 0.009 Uiso 1 1 calc R U
C4 C 0.3504(4) 0.5774(3) 0.3554(3) 0.0071(5) Uani 1 1 d . .
C5 C 0.2577(4) 0.4943(3) 0.4697(3) 0.0074(5) Uani 1 1 d . .
H5 H 0.1597 0.5565 0.5556 0.009 Uiso 1 1 calc R U
C6 C 0.3085(4) 0.3199(3) 0.4585(3) 0.0065(5) Uani 1 1 d . .
C7 C 0.4568(4) 0.2258(3) 0.3360(3) 0.0064(5) Uani 1 1 d . .
H7 H 0.4905 0.1074 0.3277 0.008 Uiso 1 1 calc R U
C8 C 0.1976(4) 0.2352(3) 0.5751(3) 0.0069(5) Uani 1 1 d . .
O5 O 0.9688(3) -0.1391(2) -0.2801(2) 0.0132(4) Uani 1 1 d D .
H5A H 0.918(5) -0.130(4) -0.355(3) 0.016 Uiso 1 1 d D U
H5B H 0.953(5) -0.214(3) -0.213(3) 0.016 Uiso 1 1 d D U
O6 O 0.5655(4) 0.8480(4) 0.0981(3) 0.0347(7) Uani 1 1 d . .
H6A H 0.5115 0.8412 0.0259 0.052 Uiso 1 1 d R U
H6B H 0.6673 0.8747 0.0529 0.052 Uiso 1 1 d R U
O7 O 0.8879(4) 0.6082(3) -0.1024(3) 0.0302(6) Uani 1 1 d . .
H7A H 0.8040 0.5667 -0.0806 0.045 Uiso 1 1 d R U
H7B H 0.9693 0.5150 -0.1450 0.045 Uiso 1 1 d R U
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'
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'
Cd Cd -0.8075 1.2024 '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 O5 132.85(8) . .
O1 Cd1 O2 100.68(7) . 2_755
O5 Cd1 O2 87.90(7) . 2_755
O1 Cd1 O4 85.01(7) . 1_654
O5 Cd1 O4 141.98(7) . 1_654
O2 Cd1 O4 87.83(7) 2_755 1_654
O1 Cd1 N1 86.44(8) . 2_665
O5 Cd1 N1 85.31(8) . 2_665
O2 Cd1 N1 172.42(7) 2_755 2_665
O4 Cd1 N1 95.44(8) 1_654 2_665
O1 Cd1 O3 137.79(7) . 1_654
O5 Cd1 O3 87.60(8) . 1_654
O2 Cd1 O3 90.79(7) 2_755 1_654
O4 Cd1 O3 54.72(7) 1_654 1_654
N1 Cd1 O3 85.57(7) 2_665 1_654
O1 Cd1 C8 111.28(8) . 1_654
O5 Cd1 C8 115.01(8) . 1_654
O2 Cd1 C8 90.09(7) 2_755 1_654
O4 Cd1 C8 27.28(7) 1_654 1_654
N1 Cd1 C8 89.72(8) 2_665 1_654
O3 Cd1 C8 27.47(7) 1_654 1_654
C1 O1 Cd1 105.52(16) . .
C1 O2 Cd1 120.83(16) . 2_755
C8 O3 Cd1 89.00(15) . 1_456
C8 O4 Cd1 94.64(15) . 1_456
C4 N1 Cd1 111.12(16) . 2_665
C4 N1 H1A 112(2) . .
Cd1 N1 H1A 99(2) 2_665 .
C4 N1 H1B 114(2) . .
Cd1 N1 H1B 112(2) 2_665 .
H1A N1 H1B 107(3) . .
O1 C1 O2 122.7(2) . .
O1 C1 C2 117.8(2) . .
O2 C1 C2 119.5(2) . .
C7 C2 C3 120.5(2) . .
C7 C2 C1 120.7(2) . .
C3 C2 C1 118.8(2) . .
C4 C3 C2 120.5(2) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 119.1(2) . .
C3 C4 N1 119.8(2) . .
C5 C4 N1 121.0(2) . .
C4 C5 C6 120.2(2) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 120.5(2) . .
C5 C6 C8 119.5(2) . .
C7 C6 C8 119.9(2) . .
C2 C7 C6 119.0(2) . .
C2 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
O4 C8 O3 121.5(2) . .
O4 C8 C6 119.0(2) . .
O3 C8 C6 119.4(2) . .
O4 C8 Cd1 58.08(13) . 1_456
O3 C8 Cd1 63.53(13) . 1_456
C6 C8 Cd1 174.72(18) . 1_456
Cd1 O5 H5A 114(2) . .
Cd1 O5 H5B 123(2) . .
H5A O5 H5B 112(2) . .
H6A O6 H6B 108.9 . .
H7A O7 H7B 89.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.238(2) .
Cd1 O5 2.2623(19) .
Cd1 O2 2.287(2) 2_755
Cd1 O4 2.3331(19) 1_654
Cd1 N1 2.417(3) 2_665
Cd1 O3 2.453(2) 1_654
Cd1 C8 2.740(3) 1_654
O1 C1 1.257(3) .
O2 C1 1.269(3) .
O2 Cd1 2.287(2) 2_755
O3 C8 1.264(3) .
O3 Cd1 2.453(2) 1_456
O4 C8 1.260(3) .
O4 Cd1 2.3331(19) 1_456
N1 C4 1.419(3) .
N1 Cd1 2.417(3) 2_665
N1 H1A 0.898(10) .
N1 H1B 0.893(10) .
C1 C2 1.503(3) .
C2 C7 1.390(3) .
C2 C3 1.394(4) .
C3 C4 1.392(3) .
C3 H3 0.9500 .
C4 C5 1.394(3) .
C5 C6 1.396(3) .
C5 H5 0.9500 .
C6 C7 1.396(3) .
C6 C8 1.496(3) .
C7 H7 0.9500 .
C8 Cd1 2.740(3) 1_456
O5 H5A 0.82(2) .
O5 H5B 0.851(7) .
O6 H6A 0.8501 .
O6 H6B 0.9021 .
O7 H7A 0.8394 .
O7 H7B 0.8473 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O6 0.898(10) 2.128(14) 2.997(3) 163(3) .
N1 H1B O3 0.893(10) 2.57(2) 3.223(3) 131(3) 1_565
O5 H5A O3 0.82(2) 1.88(2) 2.702(3) 176(3) 2_655
O5 H5B O7 0.851(7) 1.898(11) 2.731(3) 166(3) 1_545
O6 H6A O2 0.85 2.51 3.265(3) 148.8 2_665
O6 H6B O2 0.90 2.12 2.853(3) 137.2 1_565
O7 H7A O1 0.84 2.43 3.120(3) 140.3 .
O7 H7B O4 0.85 2.09 2.915(3) 163.6 1_654
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Cd1 O1 C1 O2 10.0(3) .
Cd1 O1 C1 C2 -168.96(17) .
Cd1 O2 C1 O1 90.6(3) 2_755
Cd1 O2 C1 C2 -90.5(2) 2_755
O1 C1 C2 C7 168.3(2) .
O2 C1 C2 C7 -10.7(4) .
O1 C1 C2 C3 -8.8(4) .
O2 C1 C2 C3 172.3(2) .
C7 C2 C3 C4 2.2(4) .
C1 C2 C3 C4 179.3(2) .
C2 C3 C4 C5 0.7(4) .
C2 C3 C4 N1 -175.7(2) .
Cd1 N1 C4 C3 89.5(2) 2_665
Cd1 N1 C4 C5 -86.8(2) 2_665
C3 C4 C5 C6 -2.9(4) .
N1 C4 C5 C6 173.4(2) .
C4 C5 C6 C7 2.2(4) .
C4 C5 C6 C8 -175.4(2) .
C3 C2 C7 C6 -2.8(4) .
C1 C2 C7 C6 -179.8(2) .
C5 C6 C7 C2 0.6(4) .
C8 C6 C7 C2 178.3(2) .
Cd1 O4 C8 O3 -3.6(3) 1_456
Cd1 O4 C8 C6 174.9(2) 1_456
Cd1 O3 C8 O4 3.4(3) 1_456
Cd1 O3 C8 C6 -175.0(2) 1_456
C5 C6 C8 O4 -25.6(4) .
C7 C6 C8 O4 156.8(2) .
C5 C6 C8 O3 152.9(2) .
C7 C6 C8 O3 -24.7(4) .
