#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:16:39 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181592 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/44/7224401.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_7224401
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            'C10 H17 Cd N4 O9'
_chemical_formula_weight         449.68
_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                92.7420(10)
_cell_angle_beta                 105.9500(10)
_cell_angle_gamma                115.0390(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6333(3)
_cell_length_b                   9.7461(3)
_cell_length_c                   10.2243(3)
_cell_measurement_reflns_used    3482
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.75
_cell_volume                     736.00(4)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12193
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0156
_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)+(0.0330P)²+0.2163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                3434
_reflns_number_total             3513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00170j2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7224398--7224401.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224401
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 0.856207(16) 0.354832(13) 0.367558(12) 0.01200(6) Uani 1 1 d .
H10A H 0.319(3) 0.446(3) 0.903(3) 0.021(6) Uiso 1 1 d .
H10B H 0.460(3) 0.387(3) 0.889(3) 0.021(6) Uiso 1 1 d .
H4C H 0.300(4) 0.339(3) 1.093(3) 0.028(7) Uiso 1 1 d .
H4D H 0.271(4) 0.225(4) 0.981(3) 0.028(7) Uiso 1 1 d .
H4E H 0.445(4) 0.294(3) 1.085(3) 0.028(7) Uiso 1 1 d .
N1 N 0.8071(2) 0.20661(17) 0.52758(16) 0.0129(3) Uani 1 1 d .
N2 N 0.6864(2) -0.05008(17) 0.56303(16) 0.0125(3) Uani 1 1 d .
N3 N 0.8222(2) 0.15416(17) 0.75206(16) 0.0130(3) Uani 1 1 d .
N4 N 0.3529(2) 0.3084(2) 1.03585(19) 0.0163(3) Uani 1 1 d .
O1 O 0.97074(19) 0.39859(15) 0.71852(14) 0.0175(3) Uani 1 1 d .
O2 O 0.6648(2) 0.00679(16) 0.34760(14) 0.0181(3) Uani 1 1 d .
O3 O 0.7173(2) -0.09495(16) 0.78306(15) 0.0201(3) Uani 1 1 d .
O4 O 0.58377(19) -0.48437(16) 0.35474(15) 0.0189(3) Uani 1 1 d .
O5 O 0.84202(18) -0.46137(15) 0.49680(14) 0.0149(3) Uani 1 1 d .
O6 O 0.91504(18) 0.25148(15) 1.18037(14) 0.0152(3) Uani 1 1 d .
O7 O 0.67091(18) 0.28358(16) 1.14561(14) 0.0165(3) Uani 1 1 d .
O1W O 0.1467(2) 0.06031(19) 0.80973(18) 0.0241(3) Uani 1 1 d .
O2W O 0.7316(2) 0.5072(2) 0.80997(18) 0.0247(3) Uani 1 1 d .
C1 C 0.8721(2) 0.2607(2) 0.66633(19) 0.0124(3) Uani 1 1 d .
C2 C 0.7172(2) 0.0535(2) 0.47352(19) 0.0127(3) Uani 1 1 d .
C3 C 0.7402(2) -0.0034(2) 0.70503(19) 0.0133(3) Uani 1 1 d .
C4 C 0.6179(3) -0.2149(2) 0.5084(2) 0.0142(3) Uani 1 1 d .
H4A H 0.5447 -0.2397 0.4116 0.017 Uiso 1 1 calc R
H4B H 0.5427 -0.2772 0.5591 0.017 Uiso 1 1 calc R
C5 C 0.7768(3) -0.2505(2) 0.5232(2) 0.0181(4) Uani 1 1 d .
H5A H 0.8611 -0.1752 0.4859 0.022 Uiso 1 1 calc R
H5B H 0.8388 -0.2383 0.6209 0.022 Uiso 1 1 calc R
C6 C 0.7259(2) -0.4106(2) 0.45152(19) 0.0125(3) Uani 1 1 d .
C7 C 0.8781(3) 0.2061(2) 0.90219(19) 0.0144(3) Uani 1 1 d .
H7A H 0.9686 0.3133 0.9275 0.017 Uiso 1 1 calc R
H7B H 0.9319 0.1456 0.9505 0.017 Uiso 1 1 calc R
C8 C 0.7168(3) 0.1890(2) 0.94610(19) 0.0173(4) Uani 1 1 d .
H8A H 0.6615 0.2476 0.8959 0.021 Uiso 1 1 calc R
H8B H 0.6275 0.0815 0.9221 0.021 Uiso 1 1 calc R
C9 C 0.7713(2) 0.2447(2) 1.09939(18) 0.0124(3) Uani 1 1 d .
C10 C 0.4211(3) 0.4273(2) 0.9528(2) 0.0167(4) Uani 1 1 d .
H1A H 0.093(4) -0.029(4) 0.818(3) 0.025(7) Uiso 1 1 d .
H2A H 0.819(5) 0.529(4) 0.794(3) 0.040(9) Uiso 1 1 d .
H2B H 0.653(5) 0.490(4) 0.753(4) 0.045(10) Uiso 1 1 d .
H1B H 0.205(4) 0.061(3) 0.770(3) 0.031(8) 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'
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
O5 Cd1 N1 89.63(5) 1_565 .
O5 Cd1 O7 114.85(5) 1_565 1_554
N1 Cd1 O7 123.29(5) . 1_554
O5 Cd1 O5 85.93(5) 1_565 2_756
N1 Cd1 O5 85.05(5) . 2_756
O7 Cd1 O5 142.83(5) 1_554 2_756
O5 Cd1 O6 154.98(5) 1_565 1_554
N1 Cd1 O6 114.99(5) . 1_554
O7 Cd1 O6 56.28(5) 1_554 1_554
O5 Cd1 O6 91.56(5) 2_756 1_554
O5 Cd1 O1 76.99(5) 1_565 2_766
N1 Cd1 O1 154.38(5) . 2_766
O7 Cd1 O1 82.31(5) 1_554 2_766
O5 Cd1 O1 72.44(5) 2_756 2_766
O6 Cd1 O1 78.52(4) 1_554 2_766
O5 Cd1 C9 138.38(5) 1_565 1_554
N1 Cd1 C9 124.05(5) . 1_554
O7 Cd1 C9 28.17(5) 1_554 1_554
O5 Cd1 C9 117.58(5) 2_756 1_554
O6 Cd1 C9 28.12(5) 1_554 1_554
O1 Cd1 C9 78.47(5) 2_766 1_554
O5 Cd1 Cd1 43.88(3) 1_565 2_766
N1 Cd1 Cd1 86.31(4) . 2_766
O7 Cd1 Cd1 146.71(4) 1_554 2_766
O5 Cd1 Cd1 42.05(3) 2_756 2_766
O6 Cd1 Cd1 128.85(3) 1_554 2_766
O1 Cd1 Cd1 68.85(3) 2_766 2_766
C9 Cd1 Cd1 145.46(4) 1_554 2_766
C2 N1 C1 121.97(15) . .
C2 N1 Cd1 113.25(12) . .
C1 N1 Cd1 124.57(12) . .
C3 N2 C2 122.62(15) . .
C3 N2 C4 117.93(15) . .
C2 N2 C4 118.84(15) . .
C3 N3 C1 122.64(15) . .
C3 N3 C7 116.46(15) . .
C1 N3 C7 120.38(15) . .
C10 N4 H4C 110.7(17) . .
C10 N4 H4D 108.9(19) . .
H4C N4 H4D 107(3) . .
C10 N4 H4E 107.8(19) . .
H4C N4 H4E 111(2) . .
H4D N4 H4E 111(3) . .
C1 O1 Cd1 136.05(12) . 2_766
C6 O5 Cd1 122.34(12) . 1_545
C6 O5 Cd1 135.96(12) . 2_756
Cd1 O5 Cd1 94.07(5) 1_545 2_756
C9 O6 Cd1 88.54(11) . 1_556
C9 O7 Cd1 94.48(11) . 1_556
H1A O1W H1B 106(3) . .
H2A O2W H2B 117(4) . .
O1 C1 N1 123.00(16) . .
O1 C1 N3 119.40(17) . .
N1 C1 N3 117.59(16) . .
O2 C2 N1 120.95(16) . .
O2 C2 N2 120.42(17) . .
N1 C2 N2 118.63(16) . .
O3 C3 N3 122.29(17) . .
O3 C3 N2 122.16(17) . .
N3 C3 N2 115.56(15) . .
N2 C4 C5 109.37(15) . .
N2 C4 H4A 109.8 . .
C5 C4 H4A 109.8 . .
N2 C4 H4B 109.8 . .
C5 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
C6 C5 C4 114.65(16) . .
C6 C5 H5A 108.6 . .
C4 C5 H5A 108.6 . .
C6 C5 H5B 108.6 . .
C4 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
O4 C6 O5 123.04(17) . .
O4 C6 C5 121.46(16) . .
O5 C6 C5 115.48(16) . .
N3 C7 C8 110.79(15) . .
N3 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
N3 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C9 C8 C7 111.82(16) . .
C9 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
O6 C9 O7 120.65(17) . .
O6 C9 C8 120.05(16) . .
O7 C9 C8 119.30(16) . .
O6 C9 Cd1 63.34(9) . 1_556
O7 C9 Cd1 57.36(9) . 1_556
C8 C9 Cd1 176.17(13) . 1_556
N4 C10 C10 109.9(2) . 2_667
N4 C10 H10A 107.1(15) . .
C10 C10 H10A 112.0(15) 2_667 .
N4 C10 H10B 107.9(15) . .
C10 C10 H10B 109.7(16) 2_667 .
H10A C10 H10B 110(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.2401(13) 1_565
Cd1 N1 2.2433(15) .
Cd1 O7 2.2593(13) 1_554
Cd1 O5 2.3185(13) 2_756
Cd1 O6 2.3914(13) 1_554
Cd1 O1 2.5822(13) 2_766
Cd1 C9 2.6749(18) 1_554
Cd1 Cd1 3.3362(2) 2_766
N1 C2 1.356(2) .
N1 C1 1.359(2) .
N2 C3 1.385(2) .
N2 C2 1.387(2) .
N2 C4 1.474(2) .
N3 C3 1.383(2) .
N3 C1 1.396(2) .
N3 C7 1.469(2) .
N4 C10 1.484(2) .
N4 H4C 0.94(3) .
N4 H4D 0.85(3) .
N4 H4E 0.88(3) .
O1 C1 1.237(2) .
O1 Cd1 2.5822(13) 2_766
O2 C2 1.232(2) .
O3 C3 1.215(2) .
O4 C6 1.233(2) .
O5 C6 1.285(2) .
O5 Cd1 2.2401(13) 1_545
O5 Cd1 2.3185(13) 2_756
O6 C9 1.261(2) .
O6 Cd1 2.3914(13) 1_556
O7 C9 1.266(2) .
O7 Cd1 2.2593(13) 1_556
O1W H1A 0.82(3) .
O1W H1B 0.73(3) .
O2W H2A 0.76(4) .
O2W H2B 0.71(4) .
C4 C5 1.522(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.517(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C7 C8 1.524(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.506(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 Cd1 2.6749(18) 1_556
C10 C10 1.519(4) 2_667
C10 H10A 0.98(3) .
C10 H10B 0.95(3) .
