#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:00:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180526 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/95/7219514.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_7219514
loop_
_publ_author_name
'Li, Shi-Hui'
'Han, Min-Le'
'Liu, Guangzhen'
'Ma, Lufang'
'Wang, Liya'
_publ_section_title
;
 Guest-induced single-crystal-to-single-crystal transformations of a new
 4-connected 3D cadmium(II) metal--organic framework
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA00621J
_journal_year                    2015
_chemical_formula_sum            'C13 H7 Cd N O4'
_chemical_formula_weight         353.60
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-11 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   30.00(3)
_cell_length_b                   30.00(3)
_cell_length_c                   7.554(13)
_cell_measurement_reflns_used    896
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.15
_cell_measurement_theta_min      2.35
_cell_volume                     5888(13)
_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      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  '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  0.2114
_diffrn_reflns_av_sigmaI/netI    0.2364
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11031
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_T_max  0.8371
_exptl_absorpt_correction_T_min  0.7198
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     299
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.2849
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.3685
_reflns_number_gt                688
_reflns_number_total             2358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra00621j2.cif
_cod_data_source_block           bbb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5889(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7219514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.38641(5) 0.84948(6) 0.10986(16) 0.1000(7) Uani 1 1 d U
O1 O 0.2164(4) 0.7925(6) 1.0717(17) 0.173(6) Uani 1 1 d DU
O2 O 0.2886(4) 0.7928(5) 1.049(2) 0.170(6) Uani 1 1 d DU
O3 O 0.3492(4) 0.8289(4) 0.4101(15) 0.174(5) Uani 1 1 d DU
O4 O 0.3494(5) 0.8934(5) 0.2804(15) 0.166(5) Uani 1 1 d DU
C1 C 0.2622(3) 0.8836(4) 0.8505(9) 0.150(4) Uani 1 1 d GDU
C2 C 0.2738(4) 0.8441(4) 0.8507(9) 0.144(5) Uani 1 1 d GDU
C3 C 0.3000(5) 0.8385(5) 0.7086(11) 0.156(6) Uani 1 1 d GDU
H3 H 0.3077 0.8121 0.7088 0.187 Uiso 1 1 calc R
C4 C 0.3147(5) 0.8723(4) 0.5664(11) 0.152(5) Uani 1 1 d GDU
C5 C 0.3031(5) 0.9118(4) 0.5662(10) 0.173(6) Uani 1 1 d GDU
H5 H 0.3130 0.9344 0.4710 0.207 Uiso 1 1 calc R
C6 C 0.2769(5) 0.9174(4) 0.7082(11) 0.159(6) Uani 1 1 d GU
H6 H 0.2692 0.9438 0.7081 0.191 Uiso 1 1 calc R
C7 C 0.2600(4) 0.8101(6) 0.999(2) 0.143(6) Uani 1 1 d DU
C8 C 0.3385(4) 0.8645(3) 0.4143(18) 0.167(6) Uani 1 1 d DU
N1 N 0.1808(6) 0.9200(6) 1.2416(17) 0.148(6) Uani 1 1 d GU
C9 C 0.2261(6) 0.9208(7) 1.2854(17) 0.166(7) Uani 1 1 d GU
H9 H 0.2401 0.9309 1.3982 0.199 Uiso 1 1 calc R
C10 C 0.2507(6) 0.9064(8) 1.161(2) 0.171(7) Uani 1 1 d GU
H10 H 0.2810 0.9069 1.1902 0.206 Uiso 1 1 calc R
C11 C 0.2299(8) 0.8913(7) 0.992(2) 0.151(5) Uani 1 1 d GU
C12 C 0.1845(7) 0.8905(7) 0.9485(16) 0.163(7) Uani 1 1 d GU
H12 H 0.1706 0.8804 0.8358 0.195 Uiso 1 1 calc R
C13 C 0.1600(6) 0.9049(7) 1.073(2) 0.165(7) Uani 1 1 d GU
H13 H 0.1296 0.9045 1.0438 0.198 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
O1 Cd1 O3 82.7(5) 14_456 .
O1 Cd1 O4 80.1(5) 14_456 .
O3 Cd1 O4 52.1(4) . .
O1 Cd1 N1 80.9(5) 14_456 8_663
O3 Cd1 N1 132.3(4) . 8_663
O4 Cd1 N1 81.0(5) . 8_663
O1 Cd1 O2 155.9(5) 14_456 1_554
O3 Cd1 O2 77.1(4) . 1_554
O4 Cd1 O2 77.2(5) . 1_554
N1 Cd1 O2 103.3(4) 8_663 1_554
C7 O1 Cd1 104.9(12) . 15_556
C7 O2 Cd1 124.2(10) . 1_556
C8 O3 Cd1 94.9(9) . .
C8 O4 Cd1 94.7(10) . .
C2 C1 C6 120.0 . .
C2 C1 C11 124.9(9) . .
C6 C1 C11 115.0(9) . .
C1 C2 C3 120.0 . .
C1 C2 C7 120.1(4) . .
C3 C2 C7 119.9(4) . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C8 120.1(4) . .
C5 C4 C8 119.7(3) . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
O1 C7 O2 118.2(16) . .
O1 C7 C2 120.5(10) . .
O2 C7 C2 120.8(9) . .
O3 C8 O4 118.3(15) . .
O3 C8 C4 121.3(9) . .
O4 C8 C4 120.4(9) . .
C9 N1 C13 120.0 . .
C9 N1 Cd1 126.1(7) . 6_466
C13 N1 Cd1 113.9(7) . 6_466
N1 C9 C10 120.0 . .
N1 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 C1 121.2(12) . .
C10 C11 C1 118.2(12) . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 N1 120.0 . .
C12 C13 H13 120.0 . .
N1 C13 H13 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.320(16) 14_456
Cd1 O3 2.466(11) .
Cd1 O4 2.469(14) .
Cd1 N1 2.559(12) 8_663
Cd1 O2 2.592(12) 1_554
O1 C7 1.264(11) .
O1 Cd1 2.320(16) 15_556
O2 C7 1.264(11) .
O2 Cd1 2.592(12) 1_556
O3 C8 1.261(11) .
O4 C8 1.265(11) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C11 1.539(14) .
C2 C3 1.3900 .
C2 C7 1.432(16) .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 C8 1.433(16) .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 H6 0.9300 .
N1 C9 1.3900 .
N1 C13 1.3900 .
N1 Cd1 2.559(12) 6_466
C9 C10 1.3900 .
C9 H9 0.9300 .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 H13 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 Cd1 O3 C8 83.1(6) 14_456
O4 Cd1 O3 C8 -0.1(3) .
N1 Cd1 O3 C8 12.6(8) 8_663
O2 Cd1 O3 C8 -83.8(6) 1_554
O1 Cd1 O4 C8 -88.2(6) 14_456
O3 Cd1 O4 C8 0.1(3) .
N1 Cd1 O4 C8 -170.5(7) 8_663
O2 Cd1 O4 C8 83.6(6) 1_554
C6 C1 C2 C3 0.0 .
C11 C1 C2 C3 175.0(12) .
C6 C1 C2 C7 178.2(10) .
C11 C1 C2 C7 -6.8(15) .
C1 C2 C3 C4 0.0 .
C7 C2 C3 C4 -178.2(10) .
C2 C3 C4 C5 0.0 .
C2 C3 C4 C8 -175.6(9) .
C3 C4 C5 C6 0.0 .
C8 C4 C5 C6 175.7(9) .
C4 C5 C6 C1 0.0 .
C2 C1 C6 C5 0.0 .
C11 C1 C6 C5 -175.5(11) .
Cd1 O1 C7 O2 -13(2) 15_556
Cd1 O1 C7 C2 159.4(10) 15_556
Cd1 O2 C7 O1 -136.3(13) 1_556
Cd1 O2 C7 C2 51(2) 1_556
C1 C2 C7 O1 43(2) .
C3 C2 C7 O1 -138.6(13) .
C1 C2 C7 O2 -144.4(14) .
C3 C2 C7 O2 33.8(19) .
Cd1 O3 C8 O4 0.2(6) .
Cd1 O3 C8 C4 -179.8(6) .
Cd1 O4 C8 O3 -0.2(6) .
Cd1 O4 C8 C4 179.8(6) .
C3 C4 C8 O3 -4.0(8) .
C5 C4 C8 O3 -179.6(8) .
C3 C4 C8 O4 176.0(8) .
C5 C4 C8 O4 0.4(8) .
C13 N1 C9 C10 0.0 .
Cd1 N1 C9 C10 -178.2(10) 6_466
N1 C9 C10 C11 0.0 .
C9 C10 C11 C12 0.0 .
C9 C10 C11 C1 170.9(15) .
C2 C1 C11 C12 -119.9(11) .
C6 C1 C11 C12 55.3(14) .
C2 C1 C11 C10 69.3(13) .
C6 C1 C11 C10 -115.5(10) .
C10 C11 C12 C13 0.0 .
C1 C11 C12 C13 -170.6(15) .
C11 C12 C13 N1 0.0 .
C9 N1 C13 C12 0.0 .
Cd1 N1 C13 C12 178.4(9) 6_466
