#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:16:39 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181592 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/43/7224398.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_7224398
loop_
_publ_author_name
'Bai, Yue-Ling'
'Xu, Liangzhen'
'Bao, Xiaoli'
'Hou, Chaoyi'
'Zhao, Yongmei'
'Zhu, Shourong'
_publ_section_title
;
 Alkaline reagent-induced structural diversity of four metal--organic
 frameworks based on a flexible bicarboxylate ligand
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2347
_journal_paper_doi               10.1039/C6CE00170J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C9 H14 Cd N3 Na O10'
_chemical_formula_weight         459.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-14 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                96.2660(10)
_cell_angle_beta                 90.9930(10)
_cell_angle_gamma                112.4290(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2284(5)
_cell_length_b                   9.8021(6)
_cell_length_c                   9.8519(6)
_cell_measurement_reflns_used    3139
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.76
_cell_volume                     728.61(8)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0117
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4615
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0275P)²+0.8283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                3085
_reflns_number_total             3221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00170j2.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 7224398--7224401.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 -0.50571(2) -1.315131(17) 0.230976(16) 0.02259(6) Uani 1 1 d .
Na1 Na 0.02766(15) -0.69592(12) -0.31349(11) 0.0367(2) Uani 1 1 d .
N1 N -0.3887(3) -1.1443(2) 0.0954(2) 0.0220(4) Uani 1 1 d .
N2 N -0.1570(3) -0.9283(2) 0.0469(2) 0.0224(4) Uani 1 1 d .
N3 N -0.3730(3) -1.0686(2) -0.12445(19) 0.0214(4) Uani 1 1 d .
O1 O -0.1685(3) -1.0113(2) 0.25419(19) 0.0408(5) Uani 1 1 d .
O2 O -0.5929(2) -1.27764(19) -0.0742(2) 0.0331(4) Uani 1 1 d .
O3 O -0.1452(3) -0.8605(2) -0.1665(2) 0.0395(5) Uani 1 1 d .
O4 O 0.3057(2) -0.54857(19) 0.13693(19) 0.0309(4) Uani 1 1 d .
O5 O 0.1769(3) -0.4198(2) 0.2518(2) 0.0402(5) Uani 1 1 d .
O6 O -0.5081(3) -1.1756(2) -0.55333(18) 0.0343(4) Uani 1 1 d .
O7 O -0.3650(4) -1.3218(3) -0.5702(2) 0.0591(7) Uani 1 1 d .
O1W O -0.2883(2) -1.4169(2) 0.1494(2) 0.0292(4) Uani 1 1 d .
O2W O -0.1570(4) -0.8235(3) -0.5030(3) 0.0581(7) Uani 1 1 d .
O3W O 0.1987(4) -0.4804(4) -0.4186(3) 0.0619(7) Uani 1 1 d .
C1 C -0.2362(3) -1.0281(3) 0.1386(2) 0.0231(5) Uani 1 1 d .
C2 C -0.4578(3) -1.1697(2) -0.0348(2) 0.0212(4) Uani 1 1 d .
C3 C -0.2203(3) -0.9460(2) -0.0870(2) 0.0226(5) Uani 1 1 d .
C4 C 0.0125(3) -0.8042(3) 0.0889(3) 0.0279(5) Uani 1 1 d .
H4A H 0.0850 -0.7865 0.0110 0.033 Uiso 1 1 calc R
H4B H 0.0734 -0.8324 0.1592 0.033 Uiso 1 1 calc R
C5 C -0.0079(3) -0.6618(3) 0.1432(3) 0.0339(6) Uani 1 1 d .
H5A H -0.0763 -0.6780 0.2233 0.041 Uiso 1 1 calc R
H5B H -0.0721 -0.6350 0.0743 0.041 Uiso 1 1 calc R
C6 C 0.1683(3) -0.5349(3) 0.1808(2) 0.0245(5) Uani 1 1 d .
C7 C -0.4389(3) -1.0999(3) -0.2704(2) 0.0278(5) Uani 1 1 d .
H7A H -0.4169 -1.0070 -0.3070 0.033 Uiso 1 1 calc R
H7B H -0.5650 -1.1569 -0.2776 0.033 Uiso 1 1 calc R
C8 C -0.3481(4) -1.1861(3) -0.3523(3) 0.0331(6) Uani 1 1 d .
H8A H -0.2227 -1.1263 -0.3471 0.040 Uiso 1 1 calc R
H8B H -0.3645 -1.2755 -0.3109 0.040 Uiso 1 1 calc R
C9 C -0.4133(4) -1.2299(3) -0.5007(2) 0.0285(5) Uani 1 1 d .
H1WA H -0.290(5) -1.416(4) 0.062(4) 0.048(10) Uiso 1 1 d .
H2WA H -0.255(6) -0.846(5) -0.492(5) 0.075(15) Uiso 1 1 d .
H1WB H -0.327(6) -1.498(5) 0.163(5) 0.080(16) Uiso 1 1 d .
H2WB H -0.154(5) -0.882(5) -0.571(5) 0.068(13) Uiso 1 1 d .
H3WA H 0.172(8) -0.425(7) -0.454(7) 0.13(3) Uiso 1 1 d .
H3WB H 0.243(8) -0.530(7) -0.463(6) 0.13(2) Uiso 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'
Cd Cd -0.8075 1.2024 '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'
Na Na 0.0362 0.0249 '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
N1 Cd1 O7 122.69(9) . 1_556
N1 Cd1 O4 118.94(7) . 1_445
O7 Cd1 O4 111.71(8) 1_556 1_445
N1 Cd1 O6 104.08(7) . 1_556
O7 Cd1 O6 55.15(7) 1_556 1_556
O4 Cd1 O6 130.00(7) 1_445 1_556
N1 Cd1 O5 120.47(7) . 1_445
O7 Cd1 O5 109.60(9) 1_556 1_445
O4 Cd1 O5 54.71(6) 1_445 1_445
O6 Cd1 O5 82.71(7) 1_556 1_445
N1 Cd1 O1W 85.71(7) . .
O7 Cd1 O1W 77.55(8) 1_556 .
O4 Cd1 O1W 80.58(6) 1_445 .
O6 Cd1 O1W 129.42(6) 1_556 .
O5 Cd1 O1W 134.61(6) 1_445 .
N1 Cd1 C9 115.94(7) . 1_556
O7 Cd1 C9 27.84(7) 1_556 1_556
O4 Cd1 C9 125.12(7) 1_445 1_556
O6 Cd1 C9 27.32(7) 1_556 1_556
O5 Cd1 C9 96.80(8) 1_445 1_556
O1W Cd1 C9 103.86(7) . 1_556
N1 Cd1 C6 123.59(7) . 1_445
O7 Cd1 C6 113.71(9) 1_556 1_445
O4 Cd1 C6 27.63(7) 1_445 1_445
O6 Cd1 C6 106.80(7) 1_556 1_445
O5 Cd1 C6 27.09(7) 1_445 1_445
O1W Cd1 C6 107.97(7) . 1_445
C9 Cd1 C6 113.12(8) 1_556 1_445
O2W Na1 O3 92.94(10) . .
O2W Na1 O3W 96.69(12) . .
O3 Na1 O3W 165.15(11) . .
O2W Na1 O5 88.61(10) . 2_545
O3 Na1 O5 79.80(8) . 2_545
O3W Na1 O5 89.14(10) . 2_545
O2W Na1 O1W 162.75(10) . 2_535
O3 Na1 O1W 94.69(8) . 2_535
O3W Na1 O1W 79.23(10) . 2_535
O5 Na1 O1W 107.96(8) 2_545 2_535
O2W Na1 O7 97.83(9) . 2_534
O3 Na1 O7 129.03(8) . 2_534
O3W Na1 O7 60.73(10) . 2_534
O5 Na1 O7 149.66(8) 2_545 2_534
O1W Na1 O7 65.46(7) 2_535 2_534
O2W Na1 H3WB 90.3(14) . .
O3 Na1 H3WB 172.9(15) . .
O3W Na1 H3WB 18.8(15) . .
O5 Na1 H3WB 106.7(15) 2_545 .
O1W Na1 H3WB 80.5(14) 2_535 .
O7 Na1 H3WB 44.1(15) 2_534 .
C2 N1 C1 122.1(2) . .
C2 N1 Cd1 118.37(15) . .
C1 N1 Cd1 118.85(15) . .
C3 N2 C1 123.33(19) . .
C3 N2 C4 117.3(2) . .
C1 N2 C4 119.1(2) . .
C3 N3 C2 122.86(19) . .
C3 N3 C7 117.7(2) . .
C2 N3 C7 119.24(19) . .
C3 O3 Na1 174.2(2) . .
C6 O4 Cd1 95.02(14) . 1_665
C6 O5 Na1 135.67(17) . 2_545
C6 O5 Cd1 89.28(15) . 1_665
Na1 O5 Cd1 131.59(8) 2_545 1_665
C9 O6 Cd1 89.33(15) . 1_554
C9 O7 Cd1 94.52(16) . 1_554
C9 O7 Na1 134.0(2) . 2_534
Cd1 O7 Na1 97.07(8) 1_554 2_534
Cd1 O1W Na1 106.69(8) . 2_535
Cd1 O1W H1WA 106(2) . .
Na1 O1W H1WA 127(2) 2_535 .
Cd1 O1W H1WB 104(4) . .
Na1 O1W H1WB 103(4) 2_535 .
H1WA O1W H1WB 108(4) . .
Na1 O2W H2WA 115(3) . .
Na1 O2W H2WB 136(3) . .
H2WA O2W H2WB 104(4) . .
Na1 O3W H3WA 132(5) . .
Na1 O3W H3WB 89(4) . .
H3WA O3W H3WB 119(6) . .
O1 C1 N1 121.7(2) . .
O1 C1 N2 120.5(2) . .
N1 C1 N2 117.8(2) . .
O2 C2 N1 121.7(2) . .
O2 C2 N3 120.0(2) . .
N1 C2 N3 118.3(2) . .
O3 C3 N3 122.4(2) . .
O3 C3 N2 122.1(2) . .
N3 C3 N2 115.5(2) . .
N2 C4 C5 113.1(2) . .
N2 C4 H4A 109.0 . .
C5 C4 H4A 109.0 . .
N2 C4 H4B 109.0 . .
C5 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C4 C5 C6 112.0(2) . .
C4 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
C4 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
O5 C6 O4 121.0(2) . .
O5 C6 C5 120.4(2) . .
O4 C6 C5 118.6(2) . .
O5 C6 Cd1 63.63(13) . 1_665
O4 C6 Cd1 57.35(12) . 1_665
C5 C6 Cd1 175.58(18) . 1_665
N3 C7 C8 110.33(19) . .
N3 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
N3 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C9 C8 C7 114.1(2) . .
C9 C8 H8A 108.7 . .
C7 C8 H8A 108.7 . .
C9 C8 H8B 108.7 . .
C7 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
O6 C9 O7 121.0(2) . .
O6 C9 C8 121.3(2) . .
O7 C9 C8 117.7(2) . .
O6 C9 Cd1 63.35(13) . 1_554
O7 C9 Cd1 57.65(13) . 1_554
C8 C9 Cd1 174.99(19) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.1953(19) .
Cd1 O7 2.278(2) 1_556
Cd1 O4 2.2979(17) 1_445
Cd1 O6 2.4027(18) 1_556
Cd1 O5 2.436(2) 1_445
Cd1 O1W 2.4650(19) .
Cd1 C9 2.688(2) 1_556
Cd1 C6 2.719(2) 1_445
Na1 O2W 2.302(3) .
Na1 O3 2.357(2) .
Na1 O3W 2.403(3) .
Na1 O5 2.415(2) 2_545
Na1 O1W 2.473(2) 2_535
Na1 O7 2.972(3) 2_534
Na1 H3WB 2.52(6) .
N1 C2 1.352(3) .
N1 C1 1.356(3) .
N2 C3 1.378(3) .
N2 C1 1.387(3) .
N2 C4 1.474(3) .
N3 C3 1.376(3) .
N3 C2 1.390(3) .
N3 C7 1.485(3) .
O1 C1 1.225(3) .
O2 C2 1.226(3) .
O3 C3 1.209(3) .
O4 C6 1.266(3) .
O4 Cd1 2.2979(17) 1_665
O5 C6 1.238(3) .
O5 Na1 2.415(2) 2_545
O5 Cd1 2.4360(19) 1_665
O6 C9 1.234(3) .
O6 Cd1 2.4027(18) 1_554
O7 C9 1.259(3) .
O7 Cd1 2.278(2) 1_554
O7 Na1 2.972(3) 2_534
O1W Na1 2.473(2) 2_535
O1W H1WA 0.86(4) .
O1W H1WB 0.76(5) .
O2W H2WA 0.77(5) .
O2W H2WB 0.84(4) .
O3W H3WA 0.78(7) .
O3W H3WB 0.81(6) .
C4 C5 1.510(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.514(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 Cd1 2.719(2) 1_665
C7 C8 1.509(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.507(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 Cd1 2.688(2) 1_554
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
_geom_torsion_site_symmetry_4
O7 Cd1 N1 C2 162.89(15) 1_556 .
O4 Cd1 N1 C2 13.89(19) 1_445 .
O6 Cd1 N1 C2 -139.72(16) 1_556 .
O5 Cd1 N1 C2 -49.97(19) 1_445 .
O1W Cd1 N1 C2 90.65(17) . .
C9 Cd1 N1 C2 -166.01(16) 1_556 .
C6 Cd1 N1 C2 -18.1(2) 1_445 .
O7 Cd1 N1 C1 -7.9(2) 1_556 .
O4 Cd1 N1 C1 -156.92(16) 1_445 .
O6 Cd1 N1 C1 49.47(18) 1_556 .
O5 Cd1 N1 C1 139.22(16) 1_445 .
O1W Cd1 N1 C1 -80.16(17) . .
C9 Cd1 N1 C1 23.2(2) 1_556 .
C6 Cd1 N1 C1 171.09(16) 1_445 .
O2W Na1 O3 C3 129.0(18) . .
O3W Na1 O3 C3 -100.6(19) . .
O5 Na1 O3 C3 -143.0(18) 2_545 .
O1W Na1 O3 C3 -35.5(18) 2_535 .
O7 Na1 O3 C3 26.4(19) 2_534 .
N1 Cd1 O1W Na1 92.74(9) . 2_535
O7 Cd1 O1W Na1 -32.10(10) 1_556 2_535
O4 Cd1 O1W Na1 -146.97(9) 1_445 2_535
O6 Cd1 O1W Na1 -11.98(13) 1_556 2_535
O5 Cd1 O1W Na1 -137.45(9) 1_445 2_535
C9 Cd1 O1W Na1 -22.94(10) 1_556 2_535
C6 Cd1 O1W Na1 -143.28(8) 1_445 2_535
C2 N1 C1 O1 -175.2(2) . .
Cd1 N1 C1 O1 -4.8(3) . .
C2 N1 C1 N2 4.3(3) . .
Cd1 N1 C1 N2 174.71(15) . .
C3 N2 C1 O1 175.8(2) . .
C4 N2 C1 O1 1.9(3) . .
C3 N2 C1 N1 -3.7(3) . .
C4 N2 C1 N1 -177.6(2) . .
C1 N1 C2 O2 177.7(2) . .
Cd1 N1 C2 O2 7.2(3) . .
C1 N1 C2 N3 -3.2(3) . .
Cd1 N1 C2 N3 -173.65(15) . .
C3 N3 C2 O2 -179.5(2) . .
C7 N3 C2 O2 -5.2(3) . .
C3 N3 C2 N1 1.3(3) . .
C7 N3 C2 N1 175.6(2) . .
Na1 O3 C3 N3 -131.8(17) . .
Na1 O3 C3 N2 47.2(19) . .
C2 N3 C3 O3 178.3(2) . .
C7 N3 C3 O3 3.9(3) . .
C2 N3 C3 N2 -0.8(3) . .
C7 N3 C3 N2 -175.1(2) . .
C1 N2 C3 O3 -177.1(2) . .
C4 N2 C3 O3 -3.0(3) . .
C1 N2 C3 N3 2.0(3) . .
C4 N2 C3 N3 175.99(19) . .
C3 N2 C4 C5 90.2(3) . .
C1 N2 C4 C5 -95.5(3) . .
N2 C4 C5 C6 -178.0(2) . .
Na1 O5 C6 O4 160.79(19) 2_545 .
Cd1 O5 C6 O4 1.2(2) 1_665 .
Na1 O5 C6 C5 -18.4(4) 2_545 .
Cd1 O5 C6 C5 -178.0(2) 1_665 .
Na1 O5 C6 Cd1 159.5(3) 2_545 1_665
Cd1 O4 C6 O5 -1.3(3) 1_665 .
Cd1 O4 C6 C5 177.9(2) 1_665 .
C4 C5 C6 O5 -165.3(2) . .
C4 C5 C6 O4 15.5(4) . .
C4 C5 C6 Cd1 39(3) . 1_665
C3 N3 C7 C8 84.2(3) . .
C2 N3 C7 C8 -90.4(3) . .
N3 C7 C8 C9 177.0(2) . .
Cd1 O6 C9 O7 -0.8(3) 1_554 .
Cd1 O6 C9 C8 177.8(2) 1_554 .
Cd1 O7 C9 O6 0.8(3) 1_554 .
Na1 O7 C9 O6 105.2(3) 2_534 .
Cd1 O7 C9 C8 -177.8(2) 1_554 .
Na1 O7 C9 C8 -73.4(3) 2_534 .
Na1 O7 C9 Cd1 104.4(2) 2_534 1_554
C7 C8 C9 O6 12.6(4) . .
C7 C8 C9 O7 -168.8(3) . .
C7 C8 C9 Cd1 169(2) . 1_554
