#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:50:36 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236072.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_7236072
loop_
_publ_author_name
'Zhang, Shuquan'
'Li, Lina'
'Zhao, Sangen'
'Sun, Zhihua'
'Hong, Maochun'
'Luo, Junhua'
_publ_section_title
;
 Hierarchical metal--organic framework nanoflowers for effective
 CO2transformation driven by visible light
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15764
_journal_paper_doi               10.1039/C5TA03322E
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C18 H9 Cd N3 O6 Ru0.5'
_chemical_formula_weight         526.22
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
;
2013-10-10 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.709(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.8070(5)
_cell_length_b                   15.3580(3)
_cell_length_c                   23.9322(6)
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.0330
_cell_measurement_theta_min      3.7460
_cell_volume                     6503.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18533
_diffrn_reflns_theta_full        75.54
_diffrn_reflns_theta_max         75.54
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    7.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45393
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamella
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         6564
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0299
_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)+(0.0479P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5591
_reflns_number_total             6564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta03322e2.cif
_cod_data_source_block           f:\seequzed\ru-cd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C18 H9 Cd N3 O6 Ru0.50'
_cod_database_code               7236072
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 0.980391(10) 0.575387(11) 0.540826(8) 0.02172(7) Uani 1 1 d .
Ru1 Ru 0.5000 0.430504(17) 0.2500 0.02213(8) Uani 1 2 d S
O1 O 0.4728(3) 0.8058(3) 0.4010(2) 0.1300(17) Uani 1 1 d U
O2 O 0.5856(3) 0.7992(3) 0.4377(3) 0.1339(17) Uani 1 1 d U
O3 O 0.86218(14) 0.5419(2) 0.47339(13) 0.0550(7) Uani 1 1 d .
O4 O 0.89367(14) 0.4474(2) 0.41715(15) 0.0599(8) Uani 1 1 d .
O5 O 0.51882(19) 0.0275(2) 0.39174(17) 0.0703(9) Uani 1 1 d U
O6 O 0.4973(2) 0.1118(3) 0.45727(13) 0.0934(13) Uani 1 1 d U
N1 N 0.50197(14) 0.52961(16) 0.30883(13) 0.0323(6) Uani 1 1 d .
N2 N 0.61373(14) 0.44065(16) 0.30779(12) 0.0275(5) Uani 1 1 d .
N3 N 0.49616(14) 0.32758(15) 0.30263(11) 0.0258(5) Uani 1 1 d .
C1 C 0.4425(2) 0.5727(2) 0.3072(2) 0.0476(10) Uani 1 1 d .
H1 H 0.3936 0.5504 0.2812 0.057 Uiso 1 1 calc R
C2 C 0.4475(2) 0.6468(3) 0.3404(2) 0.0555(11) Uani 1 1 d .
H2 H 0.4034 0.6749 0.3377 0.067 Uiso 1 1 calc R
C3 C 0.5178(2) 0.6794(3) 0.3777(2) 0.0537(10) Uani 1 1 d .
C4 C 0.5811(2) 0.6333(2) 0.3834(2) 0.0531(10) Uani 1 1 d .
H4 H 0.6304 0.6530 0.4112 0.064 Uiso 1 1 calc R
C5 C 0.57205(18) 0.5597(2) 0.34855(17) 0.0380(7) Uani 1 1 d .
C6 C 0.63454(17) 0.5069(2) 0.34975(15) 0.0339(7) Uani 1 1 d .
C7 C 0.70992(18) 0.5230(2) 0.38977(16) 0.0402(8) Uani 1 1 d .
H7 H 0.7235 0.5699 0.4187 0.048 Uiso 1 1 calc R
C8 C 0.76504(17) 0.4707(2) 0.38728(16) 0.0366(7) Uani 1 1 d .
C9 C 0.7435(2) 0.4033(2) 0.34516(17) 0.0409(8) Uani 1 1 d .
H9 H 0.7805 0.3664 0.3427 0.049 Uiso 1 1 calc R
C10 C 0.66816(18) 0.3895(2) 0.30653(15) 0.0346(7) Uani 1 1 d .
H10 H 0.6540 0.3421 0.2780 0.042 Uiso 1 1 calc R
C11 C 0.5259(3) 0.7637(3) 0.4110(3) 0.0827(15) Uani 1 1 d U
C12 C 0.84746(19) 0.4882(2) 0.43024(18) 0.0423(8) Uani 1 1 d .
C13 C 0.4950(2) 0.3332(2) 0.35867(14) 0.0409(8) Uani 1 1 d .
H13 H 0.4927 0.3892 0.3747 0.049 Uiso 1 1 calc R
C14 C 0.4969(2) 0.2614(3) 0.39278(15) 0.0497(10) Uani 1 1 d .
H14 H 0.4948 0.2678 0.4315 0.060 Uiso 1 1 calc R
C15 C 0.5018(2) 0.1795(2) 0.37138(16) 0.0426(8) Uani 1 1 d .
C16 C 0.50329(19) 0.1729(2) 0.31449(15) 0.0356(7) Uani 1 1 d .
H16 H 0.5068 0.1174 0.2984 0.043 Uiso 1 1 calc R
C17 C 0.49961(16) 0.24731(18) 0.28102(12) 0.0246(5) Uani 1 1 d .
C18 C 0.5065(3) 0.0986(3) 0.40934(19) 0.0651(12) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O3 Cd1 O1 130.43(15) . 7_666
O3 Cd1 O6 86.64(12) . 3
O1 Cd1 O6 99.52(19) 7_666 3
O3 Cd1 O5 91.36(12) . 7_656
O1 Cd1 O5 105.10(19) 7_666 7_656
O6 Cd1 O5 149.06(16) 3 7_656
O3 Cd1 O4 151.45(10) . 5_766
O1 Cd1 O4 77.46(14) 7_666 5_766
O6 Cd1 O4 81.82(14) 3 5_766
O5 Cd1 O4 85.50(12) 7_656 5_766
O3 Cd1 O2 81.40(13) . 7_666
O1 Cd1 O2 49.60(15) 7_666 7_666
O6 Cd1 O2 106.97(19) 3 7_666
O5 Cd1 O2 103.22(17) 7_656 7_666
O4 Cd1 O2 126.96(13) 5_766 7_666
O3 Cd1 C11 106.26(12) . 7_666
O1 Cd1 C11 24.21(15) 7_666 7_666
O6 Cd1 C11 101.71(18) 3 7_666
O5 Cd1 C11 108.45(18) 7_656 7_666
O4 Cd1 C11 101.63(12) 5_766 7_666
O2 Cd1 C11 25.68(13) 7_666 7_666
O3 Cd1 Cd1 82.02(7) . 5_766
O1 Cd1 Cd1 142.41(13) 7_666 5_766
O6 Cd1 Cd1 58.90(12) 3 5_766
O5 Cd1 Cd1 90.23(10) 7_656 5_766
O4 Cd1 Cd1 69.64(7) 5_766 5_766
O2 Cd1 Cd1 158.83(12) 7_666 5_766
C11 Cd1 Cd1 159.04(13) 7_666 5_766
N3 Ru1 N3 78.67(13) . 2_655
N3 Ru1 N2 98.08(10) . 2_655
N3 Ru1 N2 88.68(10) 2_655 2_655
N3 Ru1 N2 88.68(10) . .
N3 Ru1 N2 98.08(10) 2_655 .
N2 Ru1 N2 171.29(14) 2_655 .
N3 Ru1 N1 98.31(11) . .
N3 Ru1 N1 175.76(10) 2_655 .
N2 Ru1 N1 94.72(10) 2_655 .
N2 Ru1 N1 78.79(10) . .
N3 Ru1 N1 175.76(10) . 2_655
N3 Ru1 N1 98.31(11) 2_655 2_655
N2 Ru1 N1 78.79(10) 2_655 2_655
N2 Ru1 N1 94.72(10) . 2_655
N1 Ru1 N1 84.85(16) . 2_655
C11 O1 Cd1 104.0(4) . 7_666
C11 O2 Cd1 88.7(3) . 7_666
C12 O3 Cd1 122.0(2) . .
C12 O4 Cd1 138.3(3) . 5_766
C18 O5 Cd1 108.3(3) . 7_656
C18 O6 Cd1 156.2(4) . 3_445
C1 N1 C5 117.4(3) . .
C1 N1 Ru1 126.9(2) . .
C5 N1 Ru1 115.3(2) . .
C10 N2 C6 118.3(3) . .
C10 N2 Ru1 126.0(2) . .
C6 N2 Ru1 115.6(2) . .
C17 N3 C13 117.6(3) . .
C17 N3 Ru1 116.60(17) . .
C13 N3 Ru1 125.6(2) . .
N1 C1 C2 124.3(3) . .
C3 C2 C1 118.1(3) . .
C2 C3 C4 119.1(3) . .
C2 C3 C11 120.0(3) . .
C4 C3 C11 120.9(4) . .
C5 C4 C3 119.6(3) . .
N1 C5 C4 121.3(3) . .
N1 C5 C6 114.3(3) . .
C4 C5 C6 124.4(3) . .
N2 C6 C7 121.3(3) . .
N2 C6 C5 115.2(3) . .
C7 C6 C5 123.4(3) . .
C8 C7 C6 119.6(3) . .
C9 C8 C7 118.7(3) . .
C9 C8 C12 121.2(3) . .
C7 C8 C12 120.1(3) . .
C8 C9 C10 119.8(3) . .
N2 C10 C9 122.2(3) . .
O1 C11 O2 116.3(5) . .
O1 C11 C3 120.1(4) . .
O2 C11 C3 121.7(4) . .
O1 C11 Cd1 51.8(3) . 7_666
O2 C11 Cd1 65.6(3) . 7_666
C3 C11 Cd1 171.5(4) . 7_666
O3 C12 O4 127.5(3) . .
O3 C12 C8 117.3(3) . .
O4 C12 C8 115.2(3) . .
N3 C13 C14 122.2(3) . .
C13 C14 C15 120.3(3) . .
C14 C15 C16 118.1(3) . .
C14 C15 C18 121.4(3) . .
C16 C15 C18 120.6(4) . .
C17 C16 C15 119.6(3) . .
N3 C17 C16 122.2(2) . .
N3 C17 C17 113.96(15) . 2_655
C16 C17 C17 123.83(17) . 2_655
O5 C18 O6 126.0(4) . .
O5 C18 C15 119.2(4) . .
O6 C18 C15 114.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.226(2) .
Cd1 O1 2.229(4) 7_666
Cd1 O6 2.242(3) 3
Cd1 O5 2.254(3) 7_656
Cd1 O4 2.259(3) 5_766
Cd1 O2 2.507(4) 7_666
Cd1 C11 2.753(4) 7_666
Cd1 Cd1 3.3389(3) 5_766
Ru1 N3 2.044(2) .
Ru1 N3 2.044(2) 2_655
Ru1 N2 2.052(2) 2_655
Ru1 N2 2.052(2) .
Ru1 N1 2.062(3) .
Ru1 N1 2.062(3) 2_655
O1 C11 1.164(6) .
O1 Cd1 2.229(4) 7_666
O2 C11 1.193(6) .
O2 Cd1 2.507(4) 7_666
O3 C12 1.249(4) .
O4 C12 1.260(4) .
O4 Cd1 2.259(3) 5_766
O5 C18 1.232(6) .
O5 Cd1 2.254(3) 7_656
O6 C18 1.256(6) .
O6 Cd1 2.242(3) 3_445
N1 C1 1.336(4) .
N1 C5 1.363(4) .
N2 C10 1.346(4) .
N2 C6 1.356(4) .
N3 C17 1.350(4) .
N3 C13 1.355(4) .
C1 C2 1.367(5) .
C2 C3 1.367(5) .
C3 C4 1.394(5) .
C3 C11 1.490(5) .
C4 C5 1.368(4) .
C5 C6 1.469(4) .
C6 C7 1.387(4) .
C7 C8 1.378(5) .
C8 C9 1.372(5) .
C8 C12 1.512(4) .
C9 C10 1.373(5) .
C11 Cd1 2.753(4) 7_666
C13 C14 1.363(5) .
C14 C15 1.379(5) .
C15 C16 1.379(4) .
C15 C18 1.518(5) .
C16 C17 1.379(4) .
C17 C17 1.492(5) 2_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.001 -0.015 0.001 3733.9 1225.4
