#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:43:58 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/56/7225645.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_7225645
loop_
_publ_author_name
'Gao, Song'
'Fan, Rui Qing'
'Wang, Xin Ming'
'Wei, Li Guo'
'Song, Yang'
'Du, Xi'
'Xing, Kai'
'Wang, Ping'
'Yang, Yu Lin'
_publ_section_title
;
 Thermally-induced single-crystal-to-single-crystal transformations from a
 2D two-fold interpenetrating square lattice layer to a 3D four-fold
 interpenetrating diamond framework and its application in dye-sensitized
 solar cells.
;
_journal_issue                   28
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19001
_journal_page_last               19010
_journal_paper_doi               10.1039/c6cp02530g
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C20 H21 Cd N4 O7.5'
_chemical_formula_weight         549.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-31 deposited with the CCDC.
2016-06-17 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                   15.8817(11)
_cell_length_b                   17.5053(15)
_cell_length_c                   17.8702(14)
_cell_measurement_reflns_used    4560
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.04
_cell_volume                     4968.2(7)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1203
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14721
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.610
_refine_diff_density_min         -2.213
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0875
_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)+(0.1902P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                2141
_reflns_number_total             4560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cp02530g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 7225645--7225646.cif.
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C20 H21 Cd N4 O7.50'
_cod_database_code               7225645
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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 0.17999(4) 0.48595(4) 0.54122(4) 0.03789(19) Uani 1 1 d .
O1 O 0.0936(4) 0.5830(4) 0.4967(4) 0.054(2) Uani 1 1 d .
O2 O 0.1723(4) 0.6285(4) 0.5892(4) 0.057(2) Uani 1 1 d .
O3 O 0.1448(5) 0.4132(4) 0.4259(4) 0.059(2) Uani 1 1 d .
O4 O 0.2169(4) 0.3560(4) 0.5157(4) 0.0519(19) Uani 1 1 d .
O5 O 0.0488(4) 0.4442(4) 0.5920(4) 0.060(2) Uani 1 1 d .
H5A H 0.0318 0.4767 0.6240 0.090 Uiso 1 1 d R
H5B H 0.0128 0.4404 0.5570 0.090 Uiso 1 1 d R
N1 N -0.1902(4) 0.9818(4) 0.5097(5) 0.047(2) Uani 1 1 d .
N2 N -0.0812(5) 0.9101(4) 0.5341(4) 0.044(2) Uani 1 1 d .
N3 N 0.2219(5) 0.4680(5) 0.6617(4) 0.050(2) Uani 1 1 d .
N4 N 0.2456(5) 0.4045(5) 0.7663(4) 0.049(2) Uani 1 1 d .
C1 C -0.1358(7) 1.0223(7) 0.5520(6) 0.063(3) Uani 1 1 d .
H1 H -0.1445 1.0725 0.5670 0.075 Uiso 1 1 calc R
C2 C -0.1556(6) 0.9146(6) 0.4990(6) 0.053(3) Uani 1 1 d .
H2 H -0.1794 0.8755 0.4708 0.063 Uiso 1 1 calc R
C3 C -0.0672(7) 0.9804(6) 0.5698(8) 0.077(4) Uani 1 1 d .
H3 H -0.0214 0.9949 0.5989 0.092 Uiso 1 1 calc R
C4 C -0.0266(6) 0.8434(5) 0.5369(5) 0.043(2) Uani 1 1 d .
C5 C -0.0310(7) 0.7942(6) 0.4782(6) 0.051(3) Uani 1 1 d .
H5 H -0.0651 0.8052 0.4372 0.062 Uiso 1 1 calc R
C6 C 0.0220(6) 0.8289(6) 0.5982(6) 0.053(3) Uani 1 1 d .
H6 H 0.0237 0.8625 0.6385 0.064 Uiso 1 1 calc R
C7 C 0.0695(6) 0.7612(6) 0.5983(6) 0.058(3) Uani 1 1 d .
H7 H 0.1054 0.7510 0.6381 0.069 Uiso 1 1 calc R
C8 C 0.0162(6) 0.7270(6) 0.4802(6) 0.058(3) Uani 1 1 d .
H8 H 0.0152 0.6935 0.4398 0.070 Uiso 1 1 calc R
C9 C 0.0637(6) 0.7107(5) 0.5412(5) 0.041(2) Uani 1 1 d .
C10 C 0.1128(5) 0.6360(5) 0.5436(6) 0.040(2) Uani 1 1 d .
C11 C 0.1935(8) 0.5089(6) 0.7262(7) 0.069(4) Uani 1 1 d .
H11 H 0.1682 0.5568 0.7254 0.083 Uiso 1 1 calc R
C12 C 0.2529(6) 0.4062(6) 0.6892(5) 0.046(3) Uani 1 1 d .
H12 H 0.2772 0.3676 0.6608 0.056 Uiso 1 1 calc R
C13 C 0.2086(8) 0.4684(6) 0.7870(6) 0.065(3) Uani 1 1 d .
H13 H 0.1954 0.4825 0.8358 0.078 Uiso 1 1 calc R
C14 C 0.2646(6) 0.3386(6) 0.8136(5) 0.047(3) Uani 1 1 d .
C15 C 0.3336(7) 0.2935(7) 0.7990(6) 0.063(3) Uani 1 1 d .
H15 H 0.3692 0.3058 0.7595 0.076 Uiso 1 1 calc R
C16 C 0.2152(7) 0.3212(7) 0.8706(6) 0.067(3) Uani 1 1 d .
H16 H 0.1687 0.3518 0.8807 0.081 Uiso 1 1 calc R
C17 C 0.3505(7) 0.2295(6) 0.8431(6) 0.054(3) Uani 1 1 d .
H17 H 0.3971 0.1991 0.8329 0.065 Uiso 1 1 calc R
C18 C 0.2312(7) 0.2585(6) 0.9157(6) 0.064(3) Uani 1 1 d .
H18 H 0.1962 0.2478 0.9562 0.076 Uiso 1 1 calc R
C19 C 0.2991(6) 0.2121(5) 0.9004(5) 0.042(3) Uani 1 1 d .
C20 C 0.1856(6) 0.3572(6) 0.4511(6) 0.047(3) Uani 1 1 d .
O1W O 0.4359(6) 0.8219(5) 0.6979(5) 0.097(3) Uani 1 1 d .
H1WB H 0.4751 0.8239 0.6656 0.145 Uiso 1 1 d R
H1WC H 0.4016 0.8583 0.6905 0.145 Uiso 1 1 d R
O2W O 0.2913(5) 0.7383(5) 0.6225(4) 0.071(2) Uani 1 1 d .
H2WB H 0.3229 0.7219 0.6574 0.107 Uiso 1 1 d R
H2WC H 0.3208 0.7474 0.5839 0.107 Uiso 1 1 d R
O3W O 0.9926(5) 0.5704(6) 0.6723(5) 0.020(3) Uani 0.50 1 d P
H3WB H 1.0283 0.6025 0.6559 0.030 Uiso 0.50 1 d PR
H3WC H 1.0007 0.5632 0.7187 0.030 Uiso 0.50 1 d PR
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
O1 Cd1 N3 126.7(3) . .
O1 Cd1 N1 102.2(3) . 3_566
N3 Cd1 N1 98.3(3) . 3_566
O1 Cd1 O5 80.7(2) . .
N3 Cd1 O5 81.5(3) . .
N1 Cd1 O5 176.2(3) 3_566 .
O1 Cd1 O4 140.7(2) . .
N3 Cd1 O4 88.7(3) . .
N1 Cd1 O4 86.5(3) 3_566 .
O5 Cd1 O4 89.7(2) . .
O1 Cd1 O3 87.6(2) . .
N3 Cd1 O3 141.2(3) . .
N1 Cd1 O3 90.0(3) 3_566 .
O5 Cd1 O3 87.8(2) . .
O4 Cd1 O3 53.8(2) . .
O1 Cd1 O2 52.7(2) . .
N3 Cd1 O2 80.6(3) . .
N1 Cd1 O2 86.5(2) 3_566 .
O5 Cd1 O2 97.2(2) . .
O4 Cd1 O2 166.2(2) . .
O3 Cd1 O2 138.0(2) . .
C10 O1 Cd1 99.5(5) . .
C10 O2 Cd1 85.6(5) . .
C20 O3 Cd1 89.2(6) . .
C20 O4 Cd1 93.6(6) . .
Cd1 O5 H5A 109.1 . .
Cd1 O5 H5B 109.4 . .
H5A O5 H5B 109.5 . .
C1 N1 C2 106.5(8) . .
C1 N1 Cd1 131.3(6) . 3_466
C2 N1 Cd1 122.2(7) . 3_466
C2 N2 C3 107.5(8) . .
C2 N2 C4 126.1(8) . .
C3 N2 C4 126.4(8) . .
C12 N3 C11 103.5(8) . .
C12 N3 Cd1 126.2(7) . .
C11 N3 Cd1 127.0(7) . .
C13 N4 C12 107.3(8) . .
C13 N4 C14 126.9(8) . .
C12 N4 C14 125.2(8) . .
N1 C1 C3 111.3(10) . .
N1 C1 H1 124.3 . .
C3 C1 H1 124.3 . .
N1 C2 N2 110.7(9) . .
N1 C2 H2 124.7 . .
N2 C2 H2 124.7 . .
C1 C3 N2 103.9(10) . .
C1 C3 H3 128.0 . .
N2 C3 H3 128.0 . .
C6 C4 C5 122.2(9) . .
C6 C4 N2 120.9(8) . .
C5 C4 N2 116.8(8) . .
C4 C5 C8 119.1(9) . .
C4 C5 H5 120.5 . .
C8 C5 H5 120.5 . .
C4 C6 C7 117.5(10) . .
C4 C6 H6 121.3 . .
C7 C6 H6 121.3 . .
C9 C7 C6 120.9(10) . .
C9 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C5 C8 C9 119.8(10) . .
C5 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C7 C9 C8 120.4(9) . .
C7 C9 C10 120.3(9) . .
C8 C9 C10 119.2(9) . .
O2 C10 O1 121.7(8) . .
O2 C10 C9 119.6(8) . .
O1 C10 C9 118.6(8) . .
C13 C11 N3 109.7(10) . .
C13 C11 H11 125.1 . .
N3 C11 H11 125.1 . .
N3 C12 N4 111.6(9) . .
N3 C12 H12 124.2 . .
N4 C12 H12 124.2 . .
N4 C13 C11 107.9(9) . .
N4 C13 H13 126.1 . .
C11 C13 H13 126.1 . .
C15 C14 C16 119.1(10) . .
C15 C14 N4 120.5(9) . .
C16 C14 N4 120.3(9) . .
C14 C15 C17 120.5(10) . .
C14 C15 H15 119.8 . .
C17 C15 H15 119.8 . .
C14 C16 C18 121.5(10) . .
C14 C16 H16 119.2 . .
C18 C16 H16 119.2 . .
C19 C17 C15 119.6(10) . .
C19 C17 H17 120.2 . .
C15 C17 H17 120.2 . .
C16 C18 C19 119.7(10) . .
C16 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C17 C19 C18 119.5(9) . .
C17 C19 C20 122.2(9) . 2
C18 C19 C20 118.2(9) . 2
O4 C20 O3 123.0(9) . .
O4 C20 C19 117.9(9) . 2_554
O3 C20 C19 119.1(9) . 2_554
H1WB O1W H1WC 109.5 . .
H2WB O2W H2WC 109.5 . .
H3WB O3W H3WC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.323(7) .
Cd1 N3 2.275(8) .
Cd1 N1 2.323(7) 3_566
Cd1 O5 2.388(7) .
Cd1 O4 2.392(7) .
Cd1 O3 2.486(7) .
Cd1 O2 2.642(7) .
O1 C10 1.288(11) .
O2 C10 1.255(11) .
O3 C20 1.259(12) .
O4 C20 1.256(11) .
O5 H5A 0.8501 .
O5 H5B 0.8500 .
N1 C1 1.349(13) .
N1 C2 1.312(12) .
N1 Cd1 2.323(7) 3_466
N2 C2 1.340(12) .
N2 C3 1.404(13) .
N2 C4 1.456(12) .
N3 C12 1.286(12) .
N3 C11 1.430(14) .
N4 C13 1.317(13) .
N4 C12 1.383(12) .
N4 C14 1.460(12) .
C1 C3 1.351(15) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C6 1.365(13) .
C4 C5 1.358(13) .
C5 C8 1.396(14) .
C5 H5 0.9300 .
C6 C7 1.404(14) .
C6 H6 0.9300 .
C7 C9 1.353(14) .
C7 H7 0.9300 .
C8 C9 1.356(13) .
C8 H8 0.9300 .
C9 C10 1.523(12) .
C11 C13 1.320(16) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.375(14) .
C14 C16 1.322(14) .
C15 C17 1.397(15) .
C15 H15 0.9300 .
C16 C18 1.385(15) .
C16 H16 0.9300 .
C17 C19 1.345(14) .
C17 H17 0.9300 .
C18 C19 1.378(14) .
C18 H18 0.9300 .
C19 C20 1.533(14) 2
C20 C19 1.533(14) 2_554
O1W H1WB 0.8500 .
O1W H1WC 0.8499 .
O2W H2WB 0.8500 .
O2W H2WC 0.8501 .
O3W H3WB 0.8500 .
O3W H3WC 0.8500 .
