#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:16:39 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181592 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/44/7224400.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_7224400
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 K N3 O10'
_chemical_formula_weight         475.73
_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                97.99(3)
_cell_angle_beta                 90.62(3)
_cell_angle_gamma                112.72(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5713(17)
_cell_length_b                   9.793(2)
_cell_length_c                   9.910(2)
_cell_measurement_reflns_used    3162
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.56
_cell_volume                     757.9(3)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0346
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4808
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+1.0645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                3102
_reflns_number_total             3368
_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               7224400
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 0.47990(3) 0.67580(2) 0.73056(2) 0.02168(8) Uani 1 1 d .
K1 K 0.94918(9) 0.71516(9) 0.82065(7) 0.03439(17) Uani 1 1 d .
N1 N 0.5994(3) 0.8457(3) 0.5960(2) 0.0223(5) Uani 1 1 d .
N2 N 0.8312(3) 1.0594(3) 0.5553(2) 0.0214(5) Uani 1 1 d .
N3 N 0.6180(3) 0.9267(3) 0.3815(2) 0.0213(5) Uani 1 1 d .
O1 O 0.3953(3) 0.7231(2) 0.4264(2) 0.0328(5) Uani 1 1 d .
O2 O 0.8439(3) 1.1335(3) 0.3479(2) 0.0404(6) Uani 1 1 d .
O3 O 0.8233(3) 0.9580(3) 0.7494(2) 0.0376(6) Uani 1 1 d .
O4 O 1.2932(3) 1.4312(2) 0.6453(2) 0.0317(5) Uani 1 1 d .
O5 O 1.1780(3) 1.5770(3) 0.7483(3) 0.0434(6) Uani 1 1 d .
O6 O 0.4885(3) 0.8250(3) -0.0511(2) 0.0343(5) Uani 1 1 d .
O7 O 0.6164(3) 0.6695(3) -0.0708(2) 0.0389(6) Uani 1 1 d .
O1W O 0.6785(3) 0.5771(3) 0.6325(3) 0.0309(5) Uani 1 1 d .
O2W O 1.1848(4) 0.8502(4) 1.0172(4) 0.0638(10) Uani 1 1 d .
O3W O 0.7863(7) 0.4705(5) 0.9369(6) 0.0865(14) Uani 1 1 d .
C1 C 0.5309(4) 0.8263(3) 0.4674(3) 0.0204(5) Uani 1 1 d .
C2 C 0.7685(4) 1.0462(3) 0.4231(3) 0.0229(6) Uani 1 1 d .
C3 C 0.7535(4) 0.9538(3) 0.6398(3) 0.0223(6) Uani 1 1 d .
C4 C 0.9986(4) 1.1797(3) 0.5996(4) 0.0291(7) Uani 1 1 d .
H4A H 1.0696 1.1919 0.5229 0.035 Uiso 1 1 calc R
H4B H 1.0520 1.1499 0.6705 0.035 Uiso 1 1 calc R
C5 C 0.9901(4) 1.3282(3) 0.6533(4) 0.0344(8) Uani 1 1 d .
H5A H 0.9291 1.3190 0.7356 0.041 Uiso 1 1 calc R
H5B H 0.9269 1.3536 0.5860 0.041 Uiso 1 1 calc R
C6 C 1.1633(4) 1.4536(3) 0.6849(3) 0.0257(6) Uani 1 1 d .
C7 C 0.5550(4) 0.8984(4) 0.2362(3) 0.0278(6) Uani 1 1 d .
H7A H 0.5799 0.9932 0.2038 0.033 Uiso 1 1 calc R
H7B H 0.4329 0.8437 0.2278 0.033 Uiso 1 1 calc R
C8 C 0.6377(5) 0.8090(4) 0.1497(3) 0.0331(7) Uani 1 1 d .
H8A H 0.6188 0.7182 0.1876 0.040 Uiso 1 1 calc R
H8B H 0.7591 0.8671 0.1562 0.040 Uiso 1 1 calc R
C9 C 0.5752(4) 0.7660(3) 0.0003(3) 0.0250(6) Uani 1 1 d .
H2WA H 1.190(5) 0.912(5) 1.079(4) 0.033(11) Uiso 1 1 d .
H1WA H 0.686(5) 0.588(4) 0.556(4) 0.031(11) Uiso 1 1 d .
H1WB H 0.648(6) 0.494(6) 0.624(5) 0.050(14) Uiso 1 1 d .
H2WB H 1.283(10) 0.865(8) 1.001(7) 0.13(3) Uiso 1 1 d .
H3WA H 0.760(14) 0.516(13) 1.003(12) 0.23(6) Uiso 1 1 d .
H3WB H 0.846(8) 0.426(8) 0.963(7) 0.10(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'
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'
K K 0.2009 0.2494 '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
N1 Cd1 O7 122.31(10) . 1_556
N1 Cd1 O4 122.48(9) . 1_445
O7 Cd1 O4 107.90(9) 1_556 1_445
N1 Cd1 O5 120.48(10) . 1_445
O7 Cd1 O5 110.39(10) 1_556 1_445
O4 Cd1 O5 54.77(8) 1_445 1_445
N1 Cd1 O1W 81.41(10) . .
O7 Cd1 O1W 81.20(9) 1_556 .
O4 Cd1 O1W 80.30(8) 1_445 .
O5 Cd1 O1W 135.07(9) 1_445 .
N1 Cd1 O6 103.53(9) . 1_556
O7 Cd1 O6 55.06(8) 1_556 1_556
O4 Cd1 O6 128.80(9) 1_445 1_556
O5 Cd1 O6 84.27(9) 1_445 1_556
O1W Cd1 O6 131.55(9) . 1_556
N1 Cd1 C9 115.68(9) . 1_556
O7 Cd1 C9 27.69(9) 1_556 1_556
O4 Cd1 C9 121.79(9) 1_445 1_556
O5 Cd1 C9 97.93(10) 1_445 1_556
O1W Cd1 C9 106.89(9) . 1_556
O6 Cd1 C9 27.37(8) 1_556 1_556
N1 Cd1 C6 125.60(10) . 1_445
O7 Cd1 C6 112.08(10) 1_556 1_445
O4 Cd1 C6 27.70(9) 1_445 1_445
O5 Cd1 C6 27.07(9) 1_445 1_445
O1W Cd1 C6 108.00(9) . 1_445
O6 Cd1 C6 107.22(10) 1_556 1_445
C9 Cd1 C6 112.19(10) 1_556 1_445
O2W K1 O2 88.88(11) . 2_776
O2W K1 O3W 95.94(16) . .
O2 K1 O3W 154.41(14) 2_776 .
O2W K1 O1W 174.13(10) . .
O2 K1 O1W 95.51(9) 2_776 .
O3W K1 O1W 81.77(14) . .
O2W K1 O5 79.80(11) . 1_545
O2 K1 O5 71.43(9) 2_776 1_545
O3W K1 O5 84.68(14) . 1_545
O1W K1 O5 105.28(8) . 1_545
O2W K1 O7 108.96(10) . 1_556
O2 K1 O7 140.68(8) 2_776 1_556
O3W K1 O7 60.63(13) . 1_556
O1W K1 O7 65.20(7) . 1_556
O5 K1 O7 144.55(8) 1_545 1_556
O2W K1 O3 105.64(11) . .
O2 K1 O3 72.42(8) 2_776 .
O3W K1 O3 129.42(13) . .
O1W K1 O3 72.15(8) . .
O5 K1 O3 143.30(8) 1_545 .
O7 K1 O3 69.14(7) 1_556 .
C3 N1 C1 122.0(2) . .
C3 N1 Cd1 117.31(19) . .
C1 N1 Cd1 119.91(19) . .
C2 N2 C3 122.5(2) . .
C2 N2 C4 117.4(2) . .
C3 N2 C4 119.7(3) . .
C2 N3 C1 122.5(2) . .
C2 N3 C7 118.1(2) . .
C1 N3 C7 119.3(2) . .
C2 O2 K1 166.4(2) . 2_776
C3 O3 K1 124.9(2) . .
C6 O4 Cd1 93.55(18) . 1_665
C6 O5 Cd1 91.08(19) . 1_665
C6 O5 K1 134.5(2) . 1_565
Cd1 O5 K1 132.53(10) 1_665 1_565
C9 O6 Cd1 89.30(18) . 1_554
C9 O7 Cd1 94.48(19) . 1_554
C9 O7 K1 127.2(2) . 1_554
Cd1 O7 K1 97.46(8) 1_554 1_554
Cd1 O1W K1 100.77(9) . .
O1 C1 N1 121.5(3) . .
O1 C1 N3 120.1(3) . .
N1 C1 N3 118.4(3) . .
O2 C2 N3 122.2(3) . .
O2 C2 N2 121.6(3) . .
N3 C2 N2 116.1(2) . .
O3 C3 N1 121.2(3) . .
O3 C3 N2 120.8(3) . .
N1 C3 N2 117.9(3) . .
N2 C4 C5 113.5(3) . .
C4 C5 C6 112.8(3) . .
O5 C6 O4 120.6(3) . .
O5 C6 C5 120.2(3) . .
O4 C6 C5 119.2(3) . .
O5 C6 Cd1 61.85(17) . 1_665
O4 C6 Cd1 58.75(15) . 1_665
C5 C6 Cd1 177.4(2) . 1_665
N3 C7 C8 110.4(2) . .
C7 C8 C9 115.0(3) . .
O6 C9 O7 121.2(3) . .
O6 C9 C8 121.4(3) . .
O7 C9 C8 117.4(3) . .
O6 C9 Cd1 63.32(16) . 1_554
O7 C9 Cd1 57.83(16) . 1_554
C8 C9 Cd1 175.2(2) . 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 2.219(2) .
Cd1 O7 2.299(2) 1_556
Cd1 O4 2.337(2) 1_445
Cd1 O5 2.406(3) 1_445
Cd1 O1W 2.413(2) .
Cd1 O6 2.420(2) 1_556
Cd1 C9 2.708(3) 1_556
Cd1 C6 2.728(3) 1_445
K1 O2W 2.599(3) .
K1 O2 2.618(3) 2_776
K1 O3W 2.690(4) .
K1 O1W 2.733(3) .
K1 O5 2.828(3) 1_545
K1 O7 2.951(3) 1_556
K1 O3 3.123(3) .
N1 C3 1.354(4) .
N1 C1 1.354(4) .
N2 C2 1.381(4) .
N2 C3 1.390(4) .
N2 C4 1.475(4) .
N3 C2 1.376(4) .
N3 C1 1.389(4) .
N3 C7 1.483(4) .
O1 C1 1.227(4) .
O2 C2 1.210(4) .
O2 K1 2.618(3) 2_776
O3 C3 1.222(4) .
O4 C6 1.271(4) .
O4 Cd1 2.337(2) 1_665
O5 C6 1.242(4) .
O5 Cd1 2.406(3) 1_665
O5 K1 2.828(3) 1_565
O6 C9 1.245(4) .
O6 Cd1 2.420(2) 1_554
O7 C9 1.262(4) .
O7 Cd1 2.299(2) 1_554
O7 K1 2.951(3) 1_554
C4 C5 1.507(4) .
C5 C6 1.512(4) .
C6 Cd1 2.728(3) 1_665
C7 C8 1.513(4) .
C8 C9 1.514(4) .
C9 Cd1 2.708(3) 1_554
