#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:04:25 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181705 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/82/7038228.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_7038228
loop_
_publ_author_name
'Xing, Kai'
'Fan, Ruiqing'
'Gao, Song'
'Wang, Xinming'
'Du, Xi'
'Wang, Ping'
'Fang, Ru'
'Yang, Yulin'
_publ_section_title
;
 Controllable synthesis of Zn/Cd(ii) coordination polymers: dual-emissive
 luminescent properties, and tailoring emission tendency under varying
 excitation energies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4863
_journal_page_last               4878
_journal_paper_doi               10.1039/c5dt04759e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C27 H18 Cd N4 O7'
_chemical_formula_weight         622.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-18 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                109.566(2)
_cell_angle_beta                 99.334(3)
_cell_angle_gamma                94.642(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8553(11)
_cell_length_b                   11.9933(17)
_cell_length_c                   13.9255(19)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.82
_cell_volume                     1206.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9710
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.7942
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colerless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                3960
_reflns_number_total             5298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04759e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038227--7038231.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038228
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.24028(4) 0.53675(3) 0.02166(2) 0.02389(13) Uani 1 1 d .
O1 O 0.0035(4) 0.6317(3) 0.0705(2) 0.0266(7) Uani 1 1 d .
O2 O 0.0120(5) 0.7165(3) 0.2413(2) 0.0344(8) Uani 1 1 d .
O3 O -0.3707(5) 0.6049(3) 0.0892(3) 0.0311(8) Uani 1 1 d .
O4 O -0.5822(5) 0.7150(3) 0.0901(3) 0.0454(10) Uani 1 1 d .
O5 O 0.1681(5) 0.9233(3) 0.1699(3) 0.0350(8) Uani 1 1 d .
O6 O 0.1757(5) 1.1848(3) 0.6223(3) 0.0420(9) Uani 1 1 d .
H6 H 0.1050 1.2071 0.6595 0.063 Uiso 1 1 calc R
O7 O -0.0612(5) 1.1403(3) 0.4970(3) 0.0428(9) Uani 1 1 d .
N1 N 0.1811(6) 0.5877(3) -0.1232(3) 0.0297(9) Uani 1 1 d .
N2 N 0.1801(5) 0.5909(3) -0.2808(3) 0.0268(9) Uani 1 1 d .
N3 N 0.2895(5) 0.4660(4) 0.1525(3) 0.0282(9) Uani 1 1 d .
N4 N 0.2927(6) 0.4613(4) 0.3098(3) 0.0287(9) Uani 1 1 d .
C1 C -0.0295(6) 0.7106(4) 0.1499(3) 0.0215(9) Uani 1 1 d .
C2 C -0.1172(6) 0.8110(4) 0.1291(3) 0.0219(9) Uani 1 1 d .
C3 C -0.2983(6) 0.8070(4) 0.1023(3) 0.0246(10) Uani 1 1 d .
C4 C -0.4245(7) 0.7018(4) 0.0941(3) 0.0279(11) Uani 1 1 d .
C5 C -0.3657(7) 0.9012(4) 0.0799(4) 0.0344(12) Uani 1 1 d .
H5A H -0.4859 0.8983 0.0629 0.041 Uiso 1 1 calc R
C6 C -0.2575(7) 0.9983(5) 0.0827(4) 0.0410(14) Uani 1 1 d .
H6A H -0.3042 1.0590 0.0645 0.049 Uiso 1 1 calc R
C7 C -0.0792(8) 1.0061(4) 0.1124(4) 0.0370(12) Uani 1 1 d .
H7A H -0.0054 1.0725 0.1157 0.044 Uiso 1 1 calc R
C8 C -0.0114(6) 0.9138(4) 0.1372(3) 0.0271(10) Uani 1 1 d .
C9 C 0.2355(7) 0.9912(4) 0.2740(4) 0.0297(11) Uani 1 1 d .
C10 C 0.1318(6) 1.0352(4) 0.3449(4) 0.0272(10) Uani 1 1 d .
H10A H 0.0110 1.0226 0.3239 0.033 Uiso 1 1 calc R
C11 C 0.2109(6) 1.0994(4) 0.4491(4) 0.0294(11) Uani 1 1 d .
C12 C 0.0945(7) 1.1424(4) 0.5236(4) 0.0302(11) Uani 1 1 d .
C13 C 0.3893(7) 1.1209(5) 0.4789(4) 0.0375(12) Uani 1 1 d .
H13A H 0.4418 1.1649 0.5477 0.045 Uiso 1 1 calc R
C14 C 0.4904(7) 1.0768(5) 0.4062(4) 0.0444(14) Uani 1 1 d .
H14A H 0.6113 1.0913 0.4266 0.053 Uiso 1 1 calc R
C15 C 0.4155(7) 1.0124(5) 0.3050(5) 0.0424(13) Uani 1 1 d .
H15A H 0.4851 0.9828 0.2569 0.051 Uiso 1 1 calc R
C16 C 0.2504(6) 0.5200(4) 0.2439(4) 0.0296(11) Uani 1 1 d .
H16A H 0.2001 0.5898 0.2608 0.035 Uiso 1 1 calc R
C17 C 0.2663(6) 0.4952(4) 0.4145(3) 0.0262(10) Uani 1 1 d .
C18 C 0.3635(8) 0.3632(5) 0.2567(4) 0.0388(13) Uani 1 1 d .
H18A H 0.4053 0.3058 0.2819 0.047 Uiso 1 1 calc R
C19 C 0.3598(8) 0.3671(5) 0.1604(4) 0.0402(13) Uani 1 1 d .
H19A H 0.3990 0.3112 0.1074 0.048 Uiso 1 1 calc R
C20 C 0.2179(7) 0.5323(5) -0.2141(4) 0.0322(11) Uani 1 1 d .
H20A H 0.2646 0.4610 -0.2309 0.039 Uiso 1 1 calc R
C21 C 0.1130(8) 0.6906(4) -0.2265(4) 0.0425(14) Uani 1 1 d .
H21A H 0.0745 0.7491 -0.2513 0.051 Uiso 1 1 calc R
C22 C 0.1140(7) 0.6870(5) -0.1313(4) 0.0369(13) Uani 1 1 d .
H22A H 0.0750 0.7434 -0.0785 0.044 Uiso 1 1 calc R
C23 C 0.2106(6) 0.5586(4) -0.3844(3) 0.0272(10) Uani 1 1 d .
C24 C 0.2432(8) 0.4448(4) -0.4351(4) 0.0404(14) Uani 1 1 d .
H24A H 0.2459 0.3891 -0.4020 0.048 Uiso 1 1 calc R
C25 C 0.2721(8) 0.4135(5) -0.5358(4) 0.0365(13) Uani 1 1 d .
H25A H 0.2955 0.3370 -0.5699 0.044 Uiso 1 1 calc R
C26 C 0.2329(8) 0.6088(5) -0.5344(4) 0.0397(13) Uani 1 1 d .
H26A H 0.2293 0.6645 -0.5675 0.048 Uiso 1 1 calc R
C27 C 0.2049(8) 0.6399(5) -0.4340(4) 0.0407(14) Uani 1 1 d .
H27A H 0.1819 0.7165 -0.3999 0.049 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 0.0033 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
N3 Cd1 O4 101.50(15) . 1_655
N3 Cd1 N1 173.81(13) . .
O4 Cd1 N1 84.17(15) 1_655 .
N3 Cd1 O3 95.09(13) . 2_565
O4 Cd1 O3 110.29(13) 1_655 2_565
N1 Cd1 O3 80.50(13) . 2_565
N3 Cd1 O1 96.60(13) . .
O4 Cd1 O1 90.37(12) 1_655 .
N1 Cd1 O1 85.75(13) . .
O3 Cd1 O1 153.65(12) 2_565 .
N3 Cd1 O1 89.18(13) . 2_565
O4 Cd1 O1 166.30(12) 1_655 2_565
N1 Cd1 O1 85.59(13) . 2_565
O3 Cd1 O1 76.84(11) 2_565 2_565
O1 Cd1 O1 79.79(11) . 2_565
N3 Cd1 Cd1 93.60(10) . 2_565
O4 Cd1 Cd1 131.16(9) 1_655 2_565
N1 Cd1 Cd1 84.35(11) . 2_565
O3 Cd1 Cd1 114.27(9) 2_565 2_565
O1 Cd1 Cd1 41.50(8) . 2_565
O1 Cd1 Cd1 38.30(7) 2_565 2_565
C1 O1 Cd1 137.9(3) . .
C1 O1 Cd1 113.9(3) . 2_565
Cd1 O1 Cd1 100.21(11) . 2_565
C4 O3 Cd1 137.7(3) . 2_565
C4 O4 Cd1 111.6(3) . 1_455
C9 O5 C8 116.0(4) . .
C12 O6 H6 109.5 . .
C20 N1 C22 105.6(4) . .
C20 N1 Cd1 126.6(3) . .
C22 N1 Cd1 127.7(3) . .
C20 N2 C21 105.7(4) . .
C20 N2 C23 126.9(4) . .
C21 N2 C23 127.3(4) . .
C16 N3 C19 105.4(4) . .
C16 N3 Cd1 122.4(3) . .
C19 N3 Cd1 132.3(3) . .
C16 N4 C18 107.0(4) . .
C16 N4 C17 125.8(4) . .
C18 N4 C17 127.2(4) . .
O2 C1 O1 126.3(4) . .
O2 C1 C2 118.0(4) . .
O1 C1 C2 115.5(4) . .
C8 C2 C3 117.7(4) . .
C8 C2 C1 118.0(4) . .
C3 C2 C1 124.3(4) . .
C5 C3 C2 120.0(4) . .
C5 C3 C4 117.9(4) . .
C2 C3 C4 122.0(4) . .
O3 C4 O4 122.9(5) . .
O3 C4 C3 119.7(4) . .
O4 C4 C3 117.4(4) . .
C6 C5 C3 120.9(5) . .
C6 C5 H5A 119.6 . .
C3 C5 H5A 119.6 . .
C5 C6 C7 120.1(5) . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C6 C7 C8 119.2(5) . .
C6 C7 H7A 120.4 . .
C8 C7 H7A 120.4 . .
C7 C8 C2 121.9(5) . .
C7 C8 O5 119.1(4) . .
C2 C8 O5 118.9(4) . .
C10 C9 C15 120.3(5) . .
C10 C9 O5 122.9(4) . .
C15 C9 O5 116.7(5) . .
C9 C10 C11 119.0(5) . .
C9 C10 H10A 120.5 . .
C11 C10 H10A 120.5 . .
C13 C11 C10 120.2(5) . .
C13 C11 C12 122.4(5) . .
C10 C11 C12 117.4(4) . .
O7 C12 O6 122.6(5) . .
O7 C12 C11 123.4(5) . .
O6 C12 C11 114.0(5) . .
C11 C13 C14 119.7(5) . .
C11 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
C15 C14 C13 120.9(5) . .
C15 C14 H14A 119.6 . .
C13 C14 H14A 119.6 . .
C14 C15 C9 119.9(5) . .
C14 C15 H15A 120.1 . .
C9 C15 H15A 120.1 . .
N3 C16 N4 111.5(4) . .
N3 C16 H16A 124.2 . .
N4 C16 H16A 124.2 . .
C25 C17 C26 119.7(4) 1_556 1_556
C25 C17 N4 119.8(4) 1_556 .
C26 C17 N4 120.5(4) 1_556 .
C19 C18 N4 106.1(4) . .
C19 C18 H18A 127.0 . .
N4 C18 H18A 127.0 . .
C18 C19 N3 110.0(5) . .
C18 C19 H19A 125.0 . .
N3 C19 H19A 125.0 . .
N1 C20 N2 112.0(4) . .
N1 C20 H20A 124.0 . .
N2 C20 H20A 124.0 . .
C22 C21 N2 106.8(4) . .
C22 C21 H21A 126.6 . .
N2 C21 H21A 126.6 . .
C21 C22 N1 109.9(4) . .
C21 C22 H22A 125.1 . .
N1 C22 H22A 125.1 . .
C27 C23 C24 119.9(5) . .
C27 C23 N2 120.2(4) . .
C24 C23 N2 119.9(4) . .
C23 C24 C25 119.7(4) . .
C23 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
C17 C25 C24 120.3(5) 1_554 .
C17 C25 H25A 119.9 1_554 .
C24 C25 H25A 119.9 . .
C17 C26 C27 120.0(5) 1_554 .
C17 C26 H26A 120.0 1_554 .
C27 C26 H26A 120.0 . .
C23 C27 C26 120.4(5) . .
C23 C27 H27A 119.8 . .
C26 C27 H27A 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.247(4) .
Cd1 O4 2.269(4) 1_655
Cd1 N1 2.287(4) .
Cd1 O3 2.315(3) 2_565
Cd1 O1 2.336(3) .
Cd1 O1 2.497(3) 2_565
Cd1 Cd1 3.7092(9) 2_565
O1 C1 1.271(5) .
O1 Cd1 2.497(3) 2_565
O2 C1 1.238(5) .
O3 C4 1.252(6) .
O3 Cd1 2.315(3) 2_565
O4 C4 1.257(6) .
O4 Cd1 2.269(4) 1_455
O5 C9 1.391(6) .
O5 C8 1.393(6) .
O6 C12 1.323(6) .
O6 H6 0.8200 .
O7 C12 1.214(6) .
N1 C20 1.310(6) .
N1 C22 1.370(6) .
N2 C20 1.351(6) .
N2 C21 1.380(6) .
N2 C23 1.430(6) .
N3 C16 1.319(6) .
N3 C19 1.378(7) .
N4 C16 1.349(6) .
N4 C18 1.377(6) .
N4 C17 1.431(6) .
C1 C2 1.521(6) .
C2 C8 1.390(6) .
C2 C3 1.404(6) .
C3 C5 1.390(6) .
C3 C4 1.501(6) .
C5 C6 1.372(7) .
C5 H5A 0.9300 .
C6 C7 1.381(8) .
C6 H6A 0.9300 .
C7 C8 1.386(7) .
C7 H7A 0.9300 .
C9 C10 1.378(7) .
C9 C15 1.386(7) .
C10 C11 1.402(6) .
C10 H10A 0.9300 .
C11 C13 1.372(7) .
C11 C12 1.485(7) .
C13 C14 1.381(8) .
C13 H13A 0.9300 .
C14 C15 1.362(8) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C25 1.375(6) 1_556
C17 C26 1.378(7) 1_556
C18 C19 1.353(7) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.341(7) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C27 1.370(7) .
C23 C24 1.378(7) .
C24 C25 1.387(7) .
C24 H24A 0.9300 .
C25 C17 1.375(6) 1_554
C25 H25A 0.9300 .
C26 C17 1.378(7) 1_554
C26 C27 1.380(7) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
