#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/04/7220426.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_7220426
loop_
_publ_author_name
'Gao, Song'
'Fan, Ruiqing'
'Wang, Xinming'
'Qiang, Liangsheng'
'Wei, Liguo'
'Wang, Ping'
'Yang, Yulin'
'Wang, Yulei'
'Luan, Tianzhu'
_publ_section_title
;
 Multifunctional Zn(II)/Cd(II) Metal Complexes for Tunable Luminescence
 Properties and High Efficient Dye-Sensitized Solar Cells
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA07160G
_journal_year                    2015
_chemical_formula_moiety         'C20 H12 Cd N2 O4 '
_chemical_formula_sum            'C20 H12 Cd N2 O4'
_chemical_formula_weight         456.73
_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
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.893(6)
_cell_length_b                   8.2386(16)
_cell_length_c                   15.421(3)
_cell_measurement_reflns_used    3876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     3376.5(14)
_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 0.997
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15807
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+3.2672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                3225
_reflns_number_total             3876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra07160g2.cif
_cod_data_source_block           Cd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        3376.5(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7220426
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 0.371433(7) 0.12502(2) 0.575904(13) 0.02751(7) Uani 1 1 d .
O1 O 0.42994(8) -0.0186(3) 0.69457(15) 0.0442(5) Uani 1 1 d .
O2 O 0.32278(10) 0.3249(3) 0.50480(19) 0.0532(6) Uani 1 1 d .
O3 O 0.38743(9) 0.4542(3) 0.60901(18) 0.0487(6) Uani 1 1 d .
O4 O 0.36682(8) -0.0754(3) 0.22604(15) 0.0406(5) Uani 1 1 d .
N1 N 0.42361(8) 0.1331(3) 0.49277(16) 0.0288(5) Uani 1 1 d .
N2 N 0.32261(8) -0.0988(2) 0.49752(17) 0.0281(5) Uani 1 1 d .
C1 C 0.46927(10) 0.2113(3) 0.52388(19) 0.0272(5) Uani 1 1 d .
C2 C 0.49063(12) 0.2746(4) 0.6161(2) 0.0367(6) Uani 1 1 d .
H2 H 0.4739 0.2623 0.6564 0.044 Uiso 1 1 calc R
C3 C 0.53546(13) 0.3534(4) 0.6465(2) 0.0435(7) Uani 1 1 d .
H3 H 0.5494 0.3931 0.7079 0.052 Uiso 1 1 calc R
C4 C 0.56104(13) 0.3757(4) 0.5864(3) 0.0510(8) Uani 1 1 d .
H4 H 0.5913 0.4322 0.6076 0.061 Uiso 1 1 calc R
C5 C 0.54162(12) 0.3149(4) 0.4972(3) 0.0447(8) Uani 1 1 d .
H5 H 0.5589 0.3299 0.4580 0.054 Uiso 1 1 calc R
C6 C 0.49560(10) 0.2293(3) 0.4635(2) 0.0311(6) Uani 1 1 d .
C7 C 0.47491(11) 0.1590(4) 0.3733(2) 0.0332(6) Uani 1 1 d .
H7 H 0.4918 0.1673 0.3330 0.040 Uiso 1 1 calc R
C8 C 0.43018(11) 0.0785(3) 0.34471(19) 0.0291(5) Uani 1 1 d .
C9 C 0.40565(10) 0.0698(3) 0.40755(19) 0.0290(5) Uani 1 1 d .
H9 H 0.3749 0.0160 0.3876 0.035 Uiso 1 1 calc R
C10 C 0.40713(11) 0.0017(3) 0.24912(19) 0.0323(6) Uani 1 1 d .
C11 C 0.32126(10) 0.6087(3) 0.4966(2) 0.0292(5) Uani 1 1 d .
C12 C 0.34670(12) 0.4526(3) 0.5420(2) 0.0345(6) Uani 1 1 d .
C13 C 0.34250(10) -0.2407(3) 0.5342(2) 0.0287(5) Uani 1 1 d .
H13 H 0.3722 -0.2403 0.5879 0.034 Uiso 1 1 calc R
C14 C 0.27804(10) -0.0984(3) 0.41882(19) 0.0275(5) Uani 1 1 d .
C15 C 0.25463(12) 0.0497(3) 0.3794(2) 0.0374(7) Uani 1 1 d .
H15 H 0.2696 0.1476 0.4057 0.045 Uiso 1 1 calc R
C16 C 0.20990(13) 0.0492(4) 0.3024(3) 0.0468(8) Uani 1 1 d .
H16 H 0.1944 0.1472 0.2776 0.056 Uiso 1 1 calc R
C17 C 0.18720(13) -0.0969(4) 0.2605(3) 0.0504(8) Uani 1 1 d .
H17 H 0.1572 -0.0948 0.2074 0.060 Uiso 1 1 calc R
C18 C 0.20866(12) -0.2415(4) 0.2968(2) 0.0420(7) Uani 1 1 d .
H18 H 0.1932 -0.3379 0.2687 0.050 Uiso 1 1 calc R
C19 C 0.25432(10) -0.2460(3) 0.3769(2) 0.0300(6) Uani 1 1 d .
C20 C 0.27744(11) -0.3927(3) 0.4188(2) 0.0328(6) Uani 1 1 d .
H20 H 0.2627 -0.4912 0.3930 0.039 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'
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
O2 Cd1 O1 158.93(9) . .
O2 Cd1 N1 97.55(9) . .
O1 Cd1 N1 91.17(8) . .
O2 Cd1 N2 101.38(9) . .
O1 Cd1 N2 96.46(9) . .
N1 Cd1 N2 97.28(8) . .
O2 Cd1 O4 110.28(9) . 6_556
O1 Cd1 O4 56.08(7) . 6_556
N1 Cd1 O4 145.68(8) . 6_556
N2 Cd1 O4 96.49(8) . 6_556
O2 Cd1 C10 136.38(10) . 6_556
O1 Cd1 C10 28.19(8) . 6_556
N1 Cd1 C10 118.81(9) . 6_556
N2 Cd1 C10 97.25(8) . 6_556
O4 Cd1 C10 27.89(8) 6_556 6_556
C10 O1 Cd1 93.52(18) 6_556 .
C12 O2 Cd1 105.8(2) . .
C10 O4 Cd1 87.89(16) . 6
C9 N1 C1 118.8(2) . .
C9 N1 Cd1 116.81(18) . .
C1 N1 Cd1 124.09(17) . .
C13 N2 C14 118.4(2) . .
C13 N2 Cd1 113.57(18) . .
C14 N2 Cd1 128.00(16) . .
N1 C1 C2 120.4(2) . .
N1 C1 C6 120.5(2) . .
C2 C1 C6 119.1(3) . .
C3 C2 C1 120.4(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 120.8(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.7(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 122.9(3) . .
C7 C6 C1 118.4(3) . .
C5 C6 C1 118.7(3) . .
C8 C7 C6 120.1(2) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 118.2(3) . .
C7 C8 C10 121.5(2) . .
C9 C8 C10 120.4(3) . .
N1 C9 C8 124.0(3) . .
N1 C9 H9 118.0 . .
C8 C9 H9 118.0 . .
O4 C10 O1 122.5(3) . 6
O4 C10 C8 120.0(2) . .
O1 C10 C8 117.5(3) 6 .
O4 C10 Cd1 64.22(15) . 6
O1 C10 Cd1 58.29(15) 6 6
C8 C10 Cd1 175.8(2) . 6
C20 C11 C13 118.4(2) 1_565 1_565
C20 C11 C12 121.1(2) 1_565 .
C13 C11 C12 120.4(3) 1_565 .
O3 C12 O2 124.4(3) . .
O3 C12 C11 121.0(3) . .
O2 C12 C11 114.7(3) . .
N2 C13 C11 123.8(3) . 1_545
N2 C13 H13 118.1 . .
C11 C13 H13 118.1 1_545 .
N2 C14 C15 120.3(2) . .
N2 C14 C19 121.0(2) . .
C15 C14 C19 118.7(3) . .
C16 C15 C14 120.0(3) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 120.9(3) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C18 C17 C16 120.5(3) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 120.2(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 122.4(3) . .
C20 C19 C14 117.9(3) . .
C18 C19 C14 119.6(3) . .
C11 C20 C19 120.4(2) 1_545 .
C11 C20 H20 119.8 1_545 .
C19 C20 H20 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.164(2) .
Cd1 O1 2.276(2) .
Cd1 N1 2.332(2) .
Cd1 N2 2.348(2) .
Cd1 O4 2.406(2) 6_556
Cd1 O3 2.765(2) .
Cd1 C10 2.670(3) 6_556
O1 C10 1.264(3) 6_556
O2 C12 1.266(4) .
O3 C12 1.224(4) .
O4 C10 1.250(4) .
O4 Cd1 2.406(2) 6
N1 C9 1.317(3) .
N1 C1 1.374(3) .
N2 C13 1.327(3) .
N2 C14 1.380(4) .
C1 C2 1.409(4) .
C1 C6 1.422(4) .
C2 C3 1.358(4) .
C2 H2 0.9300 .
C3 C4 1.407(5) .
C3 H3 0.9300 .
C4 C5 1.361(5) .
C4 H4 0.9300 .
C5 C6 1.412(4) .
C5 H5 0.9300 .
C6 C7 1.407(4) .
C7 C8 1.362(4) .
C7 H7 0.9300 .
C8 C9 1.409(4) .
C8 C10 1.499(4) .
C9 H9 0.9300 .
C10 O1 1.264(3) 6
C10 Cd1 2.670(3) 6
C11 C20 1.361(4) 1_565
C11 C13 1.405(4) 1_565
C11 C12 1.510(4) .
C13 C11 1.405(4) 1_545
C13 H13 0.9300 .
C14 C15 1.412(4) .
C14 C19 1.421(4) .
C15 C16 1.369(5) .
C15 H15 0.9300 .
C16 C17 1.401(5) .
C16 H16 0.9300 .
C17 C18 1.358(4) .
C17 H17 0.9300 .
C18 C19 1.410(4) .
C18 H18 0.9300 .
C19 C20 1.409(4) .
C20 C11 1.361(4) 1_545
C20 H20 0.9300 .
