#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:55:57 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/58/7235840.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_7235840
loop_
_publ_author_name
'Gao, Song'
'Fan, Rui Qing'
'Wang, Xin Ming'
'Qiang, Liang Sheng'
'Wei, Li Guo'
'Wang, Ping'
'Zhang, Hui Jie'
'Yang, Yu Lin'
'Wang, Yu Lei'
_publ_section_title
;
 An insight into the controllable synthesis of Cd(ii) complexes with a new
 multifunctional ligand and its application in dye-sensitized solar cells
 and luminescence properties
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              6053
_journal_paper_doi               10.1039/C4TA06671E
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C18 H14 Cd N4 O5'
_chemical_formula_weight         478.74
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.696(3)
_cell_length_b                   12.414(3)
_cell_length_c                   20.618(4)
_cell_measurement_reflns_used    31432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.28
_cell_volume                     3505.5(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0292
_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)+(0.0342P)²+2.0698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                3209
_reflns_number_total             3989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta06671e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3505.7(12)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7235840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 1.040915(14) 0.068942(14) 0.224364(8) 0.02517(7) Uani 1 1 d .
O1 O 1.04280(18) 0.20286(17) 0.30119(9) 0.0469(6) Uani 1 1 d .
O2 O 1.06427(18) 0.04358(17) 0.34406(10) 0.0448(6) Uani 1 1 d .
O3 O 1.05961(15) -0.11999(16) 0.23215(9) 0.0369(5) Uani 1 1 d .
H3B H 1.1147 -0.1342 0.2492 0.055 Uiso 1 1 d R
H3C H 1.0143 -0.1456 0.2557 0.055 Uiso 1 1 d R
O4 O 1.01947(16) 0.07012(15) 0.11354(9) 0.0376(5) Uani 1 1 d .
O5 O 1.05620(19) 0.22753(17) 0.15537(9) 0.0493(6) Uani 1 1 d .
C1 C 1.0380(2) 0.3307(2) 0.60785(11) 0.0287(5) Uani 1 1 d .
C2 C 1.04040(19) 0.2813(2) 0.54080(11) 0.0253(5) Uani 1 1 d .
C3 C 1.0356(2) 0.3463(2) 0.48654(12) 0.0318(6) Uani 1 1 d .
H3 H 1.0294 0.4205 0.4915 0.038 Uiso 1 1 calc R
C4 C 1.0399(2) 0.3024(2) 0.42469(12) 0.0314(6) Uani 1 1 d .
H4 H 1.0370 0.3470 0.3885 0.038 Uiso 1 1 calc R
C5 C 1.04843(19) 0.1919(2) 0.41689(11) 0.0252(5) Uani 1 1 d .
C6 C 1.0527(2) 0.1264(2) 0.47140(12) 0.0312(6) Uani 1 1 d .
H6 H 1.0586 0.0522 0.4666 0.037 Uiso 1 1 calc R
C7 C 1.0483(2) 0.1710(2) 0.53284(12) 0.0312(6) Uani 1 1 d .
H7 H 1.0507 0.1264 0.5691 0.037 Uiso 1 1 calc R
C8 C 1.05289(19) 0.1422(2) 0.34998(12) 0.0301(6) Uani 1 1 d .
C9 C 0.8576(2) -0.0443(2) 0.29513(14) 0.0347(6) Uani 1 1 d .
H9 H 0.9031 -0.0945 0.3094 0.042 Uiso 1 1 calc R
C10 C 0.7875(2) 0.0824(2) 0.24573(13) 0.0351(6) Uani 1 1 d .
H10 H 0.7769 0.1394 0.2173 0.042 Uiso 1 1 calc R
C11 C 0.7254(2) -0.0871(2) 0.37468(12) 0.0324(6) Uani 1 1 d .
H11A H 0.7544 -0.1579 0.3798 0.039 Uiso 1 1 calc R
H11B H 0.6558 -0.0969 0.3681 0.039 Uiso 1 1 calc R
C12 C 0.7415(2) -0.0227(2) 0.43629(13) 0.0306(6) Uani 1 1 d .
C13 C 0.7926(2) 0.0733(2) 0.43775(15) 0.0413(7) Uani 1 1 d .
H13 H 0.8174 0.1021 0.3995 0.050 Uiso 1 1 calc R
C14 C 0.8071(3) 0.1267(3) 0.49578(16) 0.0478(8) Uani 1 1 d .
H14 H 0.8417 0.1911 0.4964 0.057 Uiso 1 1 calc R
C15 C 0.7706(3) 0.0849(3) 0.55284(15) 0.0457(8) Uani 1 1 d .
C16 C 0.7192(3) -0.0112(3) 0.55213(14) 0.0481(8) Uani 1 1 d .
H16 H 0.6948 -0.0400 0.5905 0.058 Uiso 1 1 calc R
C17 C 0.7045(2) -0.0634(3) 0.49399(14) 0.0420(7) Uani 1 1 d .
H17 H 0.6691 -0.1274 0.4934 0.050 Uiso 1 1 calc R
C18 C 0.7871(3) 0.1411(3) 0.61353(17) 0.0596(10) Uani 1 1 d .
N1 N 0.87403(19) 0.02897(19) 0.24949(11) 0.0360(5) Uani 1 1 d .
N2 N 0.72000(17) 0.04666(18) 0.28567(10) 0.0318(5) Uani 1 1 d .
N3 N 0.76684(17) -0.03578(18) 0.31753(10) 0.0302(5) Uani 1 1 d .
N4 N 0.8003(3) 0.1863(3) 0.66047(17) 0.0868(13) Uani 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'
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 O4 132.92(7) . .
O1 Cd1 O3 132.06(7) . .
O4 Cd1 O3 95.01(7) . .
O1 Cd1 N1 90.66(9) . .
O4 Cd1 N1 95.40(8) . .
O3 Cd1 N1 83.29(8) . .
O1 Cd1 O5 79.45(7) . .
O4 Cd1 O5 55.05(7) . .
O3 Cd1 O5 146.23(7) . .
N1 Cd1 O5 112.05(8) . .
O1 Cd1 N2 97.32(8) . 6_656
O4 Cd1 N2 92.53(8) . 6_656
O3 Cd1 N2 77.74(7) . 6_656
N1 Cd1 N2 160.01(8) . 6_656
O5 Cd1 N2 87.50(8) . 6_656
O1 Cd1 O2 53.90(7) . .
O4 Cd1 O2 173.15(7) . .
O3 Cd1 O2 78.17(6) . .
N1 Cd1 O2 83.28(8) . .
O5 Cd1 O2 131.65(7) . .
N2 Cd1 O2 86.67(8) 6_656 .
O1 Cd1 C1 106.22(8) . 7_565
O4 Cd1 C1 27.72(7) . 7_565
O3 Cd1 C1 121.22(7) . 7_565
N1 Cd1 C1 105.84(8) . 7_565
O5 Cd1 C1 27.34(7) . 7_565
N2 Cd1 C1 89.55(8) 6_656 7_565
O2 Cd1 C1 158.91(8) . 7_565
O1 Cd1 C8 27.17(8) . .
O4 Cd1 C8 160.00(8) . .
O3 Cd1 C8 104.92(7) . .
N1 Cd1 C8 85.51(8) . .
O5 Cd1 C8 106.11(8) . .
N2 Cd1 C8 93.24(7) 6_656 .
O2 Cd1 C8 26.77(8) . .
C1 Cd1 C8 133.22(8) 7_565 .
C8 O1 Cd1 96.81(17) . .
C8 O2 Cd1 87.52(16) . .
Cd1 O3 H3B 109.3 . .
Cd1 O3 H3C 109.3 . .
H3B O3 H3C 109.5 . .
C1 O4 Cd1 94.17(15) 7_565 .
C1 O5 Cd1 88.44(16) 7_565 .
O5 C1 O4 122.3(2) 7_566 7_566
O5 C1 C2 118.6(2) 7_566 .
O4 C1 C2 119.0(2) 7_566 .
O5 C1 Cd1 64.23(14) 7_566 7_566
O4 C1 Cd1 58.11(13) 7_566 7_566
C2 C1 Cd1 175.95(19) . 7_566
C3 C2 C7 119.1(2) . .
C3 C2 C1 120.1(2) . .
C7 C2 C1 120.8(2) . .
C2 C3 C4 120.8(2) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 119.9(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 119.3(2) . .
C4 C5 C8 120.8(2) . .
C6 C5 C8 119.9(2) . .
C7 C6 C5 120.4(2) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C2 C7 C6 120.5(2) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
O2 C8 O1 121.6(2) . .
O2 C8 C5 119.8(2) . .
O1 C8 C5 118.6(2) . .
O2 C8 Cd1 65.70(14) . .
O1 C8 Cd1 56.03(13) . .
C5 C8 Cd1 172.56(19) . .
N1 C9 N3 110.5(3) . .
N1 C9 H9 124.8 . .
N3 C9 H9 124.8 . .
N2 C10 N1 114.3(2) . .
N2 C10 H10 122.8 . .
N1 C10 H10 122.8 . .
N3 C11 C12 113.0(2) . .
N3 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
N3 C11 H11B 109.0 . .
C12 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C13 C12 C17 118.7(3) . .
C13 C12 C11 123.1(2) . .
C17 C12 C11 118.2(2) . .
C14 C13 C12 120.3(3) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C13 120.4(3) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 119.9(3) . .
C14 C15 C18 119.9(3) . .
C16 C15 C18 120.2(3) . .
C17 C16 C15 119.3(3) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C16 C17 C12 121.4(3) . .
C16 C17 H17 119.3 . .
C12 C17 H17 119.3 . .
N4 C18 C15 179.1(5) . .
C9 N1 C10 103.1(2) . .
C9 N1 Cd1 117.2(2) . .
C10 N1 Cd1 135.89(18) . .
C10 N2 N3 102.8(2) . .
C10 N2 Cd1 127.30(18) . 6_556
N3 N2 Cd1 125.80(16) . 6_556
C9 N3 N2 109.2(2) . .
C9 N3 C11 127.7(2) . .
N2 N3 C11 122.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.296(2) .
Cd1 O4 2.3039(19) .
Cd1 O3 2.365(2) .
Cd1 N1 2.396(3) .
Cd1 O5 2.438(2) .
Cd1 N2 2.477(2) 6_656
Cd1 O2 2.508(2) .
Cd1 C1 2.706(2) 7_565
Cd1 C8 2.750(2) .
O1 C8 1.264(3) .
O2 C8 1.240(3) .
O3 H3B 0.8500 .
O3 H3C 0.8500 .
O4 C1 1.262(3) 7_565
O5 C1 1.243(3) 7_565
C1 O5 1.243(3) 7_566
C1 O4 1.262(3) 7_566
C1 C2 1.513(3) .
C1 Cd1 2.706(2) 7_566
C2 C3 1.381(4) .
C2 C7 1.383(4) .
C3 C4 1.388(3) .
C3 H3 0.9300 .
C4 C5 1.387(4) .
C4 H4 0.9300 .
C5 C6 1.388(4) .
C5 C8 1.513(3) .
C6 C7 1.384(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 N1 1.328(4) .
C9 N3 1.330(4) .
C9 H9 0.9300 .
C10 N2 1.315(3) .
C10 N1 1.360(4) .
C10 H10 0.9300 .
C11 N3 1.455(3) .
C11 C12 1.517(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.382(4) .
C12 C17 1.388(4) .
C13 C14 1.382(4) .
C13 H13 0.9300 .
C14 C15 1.379(5) .
C14 H14 0.9300 .
C15 C16 1.385(5) .
C15 C18 1.451(4) .
C16 C17 1.378(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 N4 1.133(4) .
N2 N3 1.375(3) .
N2 Cd1 2.477(2) 6_556
