#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213971.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_7213971
loop_
_publ_author_name
'Li, Duan-Xiu'
'Ni, Chun-Yan'
'Chen, Min-Min'
'Dai, Ming'
'Zhang, Wen-Hua'
'Yan, Wen-Yan'
'Qi, Hai-Xiao'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Construction of Cd(ii) coordination polymers used as catalysts for the
 photodegradation of organic dyes in polluted water
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2158
_journal_paper_doi               10.1039/c3ce42360c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C24 H24 Cd N5 O5, N O3'
_chemical_formula_sum            'C24 H24 Cd N6 O8'
_chemical_formula_weight         636.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.8180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3104(9)
_cell_length_b                   13.9294(5)
_cell_length_c                   19.6913(7)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.59
_cell_volume                     5409.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33763
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_correction_T_min  0.7283
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+11.1798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                6785
_reflns_number_total             7816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42360c.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7213971
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.295410(7) 0.210760(10) 0.305957(8) 0.01725(5) Uani 1 1 d .
O1 O 0.31067(9) 0.04164(13) 0.30300(12) 0.0417(4) Uani 1 1 d .
O2 O 0.40732(12) 0.07790(15) 0.33694(15) 0.0557(6) Uani 1 1 d .
O3 O 0.37167(10) -0.06694(13) 0.30324(16) 0.0569(6) Uani 1 1 d .
O5 O 0.25831(9) 0.35862(12) 0.31702(12) 0.0415(4) Uani 1 1 d .
O4 O 0.23547(9) 0.20112(12) 0.15840(10) 0.0343(4) Uani 1 1 d .
O6 O 0.15368(12) 0.07243(18) -0.01634(13) 0.0645(7) Uani 1 1 d .
O7 O 0.17172(12) 0.02757(14) 0.10157(12) 0.0569(6) Uani 1 1 d .
O8 O 0.11509(12) -0.06327(14) -0.01095(12) 0.0576(6) Uani 1 1 d .
N1 N 0.19557(8) 0.16248(13) 0.27965(12) 0.0237(3) Uani 1 1 d .
N2 N 0.12412(10) -0.20633(13) 0.18905(12) 0.0270(4) Uani 1 1 d .
N3 N 0.36304(9) 0.19588(12) 0.45718(10) 0.0219(3) Uani 1 1 d .
N4 N 0.32436(11) -0.17960(16) 0.48702(13) 0.0395(5) Uani 1 1 d .
N5 N 0.36344(10) 0.01745(14) 0.31473(13) 0.0331(4) Uani 1 1 d .
N6 N 0.14694(11) 0.01196(16) 0.02376(13) 0.0387(5) Uani 1 1 d .
C1 C 0.13638(11) 0.19650(16) 0.20835(15) 0.0296(5) Uani 1 1 d .
H1 H 0.1372 0.2383 0.1709 0.035 Uiso 1 1 calc R
C2 C 0.07446(11) 0.17378(16) 0.18679(15) 0.0285(4) Uani 1 1 d .
H2 H 0.0339 0.1983 0.1348 0.034 Uiso 1 1 calc R
C3 C 0.07170(10) 0.11522(14) 0.24104(13) 0.0219(4) Uani 1 1 d .
C4 C 0.13345(11) 0.08218(16) 0.31693(14) 0.0268(4) Uani 1 1 d .
H4 H 0.1342 0.0437 0.3574 0.032 Uiso 1 1 calc R
C5 C 0.19351(10) 0.10587(15) 0.33274(14) 0.0254(4) Uani 1 1 d .
H5 H 0.2349 0.0808 0.3834 0.031 Uiso 1 1 calc R
C6 C 0.00397(10) 0.08331(14) 0.21359(13) 0.0213(4) Uani 1 1 d .
H6 H -0.0346 0.1167 0.1595 0.026 Uiso 1 1 calc R
C7 C -0.00574(10) -0.02915(14) 0.20675(13) 0.0210(4) Uani 1 1 d .
H7 H -0.0544 -0.0445 0.1581 0.025 Uiso 1 1 calc R
C8 C 0.03842(10) -0.09200(15) 0.19914(13) 0.0221(4) Uani 1 1 d .
C9 C 0.07852(12) -0.16294(17) 0.26037(15) 0.0295(5) Uani 1 1 d .
H9 H 0.0777 -0.1731 0.3074 0.035 Uiso 1 1 calc R
C10 C 0.11975(13) -0.21872(17) 0.25269(16) 0.0314(5) Uani 1 1 d .
H10 H 0.1461 -0.2679 0.2944 0.038 Uiso 1 1 calc R
C11 C 0.08441(11) -0.13852(16) 0.12877(15) 0.0283(4) Uani 1 1 d .
H11 H 0.0863 -0.1297 0.0825 0.034 Uiso 1 1 calc R
C12 C 0.04100(11) -0.08116(16) 0.13114(14) 0.0271(4) Uani 1 1 d .
H12 H 0.0133 -0.0349 0.0868 0.032 Uiso 1 1 calc R
C13 C 0.33983(11) 0.21967(15) 0.49993(13) 0.0242(4) Uani 1 1 d .
H13 H 0.3005 0.2589 0.4712 0.029 Uiso 1 1 calc R
C14 C 0.37068(11) 0.18961(15) 0.58449(13) 0.0236(4) Uani 1 1 d .
H14 H 0.3521 0.2074 0.6123 0.028 Uiso 1 1 calc R
C15 C 0.42870(10) 0.13350(14) 0.62823(12) 0.0199(4) Uani 1 1 d .
C16 C 0.45440(10) 0.11260(15) 0.58493(12) 0.0246(4) Uani 1 1 d .
H16 H 0.4951 0.0767 0.6132 0.029 Uiso 1 1 calc R
C17 C 0.42028(10) 0.14438(16) 0.50034(12) 0.0245(4) Uani 1 1 d .
H17 H 0.4383 0.1289 0.4715 0.029 Uiso 1 1 calc R
C18 C 0.46035(10) 0.09480(14) 0.71738(11) 0.0203(4) Uani 1 1 d .
H18 H 0.4411 0.1261 0.7433 0.024 Uiso 1 1 calc R
C19 C 0.46134(10) -0.01822(14) 0.72532(12) 0.0213(4) Uani 1 1 d .
H19 H 0.4528 -0.0356 0.7669 0.026 Uiso 1 1 calc R
C20 C 0.41483(11) -0.07646(15) 0.64319(12) 0.0237(4) Uani 1 1 d .
C21 C 0.34493(12) -0.07188(17) 0.59638(15) 0.0325(5) Uani 1 1 d .
H21 H 0.3265 -0.0332 0.6168 0.039 Uiso 1 1 calc R
C22 C 0.30213(12) -0.12416(19) 0.51968(16) 0.0379(5) Uani 1 1 d .
H22 H 0.2546 -0.1202 0.4890 0.046 Uiso 1 1 calc R
C23 C 0.39120(14) -0.1853(2) 0.53320(17) 0.0447(6) Uani 1 1 d .
H23 H 0.4082 -0.2259 0.5120 0.054 Uiso 1 1 calc R
C24 C 0.43802(12) -0.13574(18) 0.61067(15) 0.0361(5) Uani 1 1 d .
H24 H 0.4853 -0.1426 0.6407 0.043 Uiso 1 1 calc R
H1W H 0.2158 0.1477 0.1358 0.043(8) Uiso 1 1 d R
H2W H 0.2193 0.2411 0.1172 0.057(10) Uiso 1 1 d R
H3W H 0.2190 0.3770 0.2734 0.073(12) Uiso 1 1 d R
H4W H 0.2843 0.4070 0.3409 0.081(13) Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O4 Cd1 N2 87.02(6) . 4
O4 Cd1 O5 100.68(6) . .
N2 Cd1 O5 87.13(7) 4 .
O4 Cd1 N3 170.71(6) . .
N2 Cd1 N3 93.94(6) 4 .
O5 Cd1 N3 88.59(6) . .
O4 Cd1 N1 86.42(6) . .
N2 Cd1 N1 164.51(6) 4 .
O5 Cd1 N1 80.33(6) . .
N3 Cd1 N1 94.79(6) . .
O4 Cd1 O1 84.26(6) . .
N2 Cd1 O1 110.17(7) 4 .
O5 Cd1 O1 162.35(7) . .
N3 Cd1 O1 86.74(6) . .
N1 Cd1 O1 83.11(6) . .
N5 O1 Cd1 115.50(15) . .
Cd1 O5 H3W 117.3 . .
Cd1 O5 H4W 122.4 . .
H3W O5 H4W 109.3 . .
Cd1 O4 H1W 114.8 . .
Cd1 O4 H2W 135.6 . .
H1W O4 H2W 107.6 . .
C5 N1 C1 117.45(18) . .
C5 N1 Cd1 124.28(13) . .
C1 N1 Cd1 118.21(14) . .
C10 N2 C11 117.51(18) . .
C10 N2 Cd1 119.27(15) . 4_545
C11 N2 Cd1 122.94(14) . 4_545
C13 N3 C17 117.47(17) . .
C13 N3 Cd1 121.43(13) . .
C17 N3 Cd1 119.59(13) . .
C23 N4 C22 116.5(2) . .
O2 N5 O3 119.6(2) . .
O2 N5 O1 120.1(2) . .
O3 N5 O1 120.3(2) . .
O8 N6 O6 121.9(2) . .
O8 N6 O7 118.3(2) . .
O6 N6 O7 119.8(2) . .
N1 C1 C2 123.3(2) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.8(2) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 117.15(18) . .
C2 C3 C6 119.69(18) . .
C4 C3 C6 122.97(18) . .
C5 C4 C3 119.64(19) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 122.66(19) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C3 C6 C6 116.2(2) . 2
C3 C6 C7 113.88(16) . .
C6 C6 C7 88.61(10) 2 .
C3 C6 H6 112.1 . .
C6 C6 H6 112.1 2 .
C7 C6 H6 112.1 . .
C8 C7 C7 118.40(17) . 2
C8 C7 C6 120.15(16) . .
C7 C7 C6 89.67(10) 2 .
C8 C7 H7 109.0 . .
C7 C7 H7 109.0 2 .
C6 C7 H7 109.0 . .
C9 C8 C12 117.67(19) . .
C9 C8 C7 120.92(18) . .
C12 C8 C7 121.41(18) . .
C10 C9 C8 119.73(19) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N2 C10 C9 122.8(2) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N2 C11 C12 123.03(19) . .
N2 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C11 C12 C8 119.2(2) . .
C11 C12 H12 120.4 . .
C8 C12 H12 120.4 . .
N3 C13 C14 122.83(19) . .
N3 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C15 C14 C13 119.70(18) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 117.24(17) . .
C14 C15 C18 120.67(17) . .
C16 C15 C18 122.06(18) . .
C17 C16 C15 119.52(19) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
N3 C17 C16 123.13(19) . .
N3 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
C15 C18 C18 115.48(19) . 2_656
C15 C18 C19 115.94(15) . .
C18 C18 C19 89.20(10) 2_656 .
C15 C18 H18 111.5 . .
C18 C18 H18 111.5 2_656 .
C19 C18 H18 111.5 . .
C20 C19 C19 120.26(18) . 2_656
C20 C19 C18 118.45(16) . .
C19 C19 C18 89.86(10) 2_656 .
C20 C19 H19 108.9 . .
C19 C19 H19 108.9 2_656 .
C18 C19 H19 108.9 . .
C24 C20 C21 117.0(2) . .
C24 C20 C19 123.1(2) . .
C21 C20 C19 119.95(19) . .
C22 C21 C20 119.8(2) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
N4 C22 C21 123.4(2) . .
N4 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
N4 C23 C24 124.3(2) . .
N4 C23 H23 117.9 . .
C24 C23 H23 117.9 . .
C20 C24 C23 119.1(2) . .
C20 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.2882(15) .
Cd1 N2 2.2891(17) 4
Cd1 O5 2.3296(17) .
Cd1 N3 2.3345(16) .
Cd1 N1 2.3377(16) .
Cd1 O1 2.3937(18) .
O1 N5 1.251(3) .
O2 N5 1.235(3) .
O3 N5 1.239(3) .
O5 H3W 0.8501 .
O5 H4W 0.8489 .
O4 H1W 0.8497 .
O4 H2W 0.8489 .
O6 N6 1.237(3) .
O7 N6 1.258(3) .
O8 N6 1.235(3) .
N1 C5 1.336(3) .
N1 C1 1.343(3) .
N2 C10 1.337(3) .
N2 C11 1.348(3) .
N2 Cd1 2.2891(17) 4_545
N3 C13 1.336(3) .
N3 C17 1.339(3) .
N4 C23 1.329(4) .
N4 C22 1.334(3) .
C1 C2 1.379(3) .
C1 H1 0.9500 .
C2 C3 1.380(3) .
C2 H2 0.9500 .
C3 C4 1.400(3) .
C3 C6 1.506(3) .
C4 C5 1.387(3) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C6 1.568(4) 2
C6 C7 1.578(3) .
C6 H6 1.0000 .
C7 C8 1.499(3) .
C7 C7 1.538(4) 2
C7 H7 1.0000 .
C8 C9 1.388(3) .
C8 C12 1.389(3) .
C9 C10 1.383(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.383(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.388(3) .
C13 H13 0.9500 .
C14 C15 1.387(3) .
C14 H14 0.9500 .
C15 C16 1.389(3) .
C15 C18 1.500(2) .
C16 C17 1.383(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C18 1.564(4) 2_656
C18 C19 1.581(3) .
C18 H18 1.0000 .
C19 C20 1.508(3) .
C19 C19 1.546(4) 2_656
C19 H19 1.0000 .
C20 C24 1.381(3) .
C20 C21 1.393(3) .
C21 C22 1.391(3) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.394(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
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
O4 H2W N4 0.85 1.95 2.796(3) 173.1 4
O5 H3W O1 0.85 2.58 3.156(3) 125.8 4
O5 H3W O3 0.85 1.95 2.782(3) 165.2 4
O5 H4W O7 0.85 1.94 2.772(3) 166.7 4
