#------------------------------------------------------------------------------
#$Date: 2017-03-10 05:24:57 +0200 (Fri, 10 Mar 2017) $
#$Revision: 194148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042402.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_7042402
loop_
_publ_author_name
'Aulakh, Darpandeep'
'Nicoletta, Anthony P.'
'Pyser, Joshua B.'
'Varghese, Juby R.'
'Wriedt, Mario'
_publ_section_title
;
 Design, structural diversity and properties of novel zwitterionic
 metal--organic frameworks
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00292K
_journal_year                    2017
_chemical_formula_sum            'C30 H30 Cd2 N2 O18'
_chemical_formula_weight         931.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1jyzct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-02-24 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                104.3926(10)
_cell_angle_beta                 108.4324(10)
_cell_angle_gamma                101.8028(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4650(3)
_cell_length_b                   10.1512(4)
_cell_length_c                   11.7742(5)
_cell_measurement_reflns_used    23527
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.375
_cell_measurement_theta_min      2.177
_cell_volume                     780.00(6)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXT-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23527
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2014)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_description       plates
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+1.1340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3838
_reflns_number_total             3873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00292k2.cif
_cod_data_source_block           jp132
_cod_database_code               7042402
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.59817(2) 0.84844(2) 0.92788(2) 0.00901(5) Uani 1 1 d . . . .
O1 O 0.1675(2) 0.26490(14) 0.11704(13) 0.0151(3) Uani 1 1 d . . . .
O2 O 0.3930(2) 0.37438(14) 0.05839(14) 0.0148(3) Uani 1 1 d . . . .
O3 O 0.4546(2) 0.88767(16) 0.07529(15) 0.0210(3) Uani 1 1 d . . . .
O4 O 0.2717(2) 0.99515(15) 0.15565(16) 0.0207(3) Uani 1 1 d . . . .
O5 O 0.2739(2) 0.78233(16) 0.79646(13) 0.0172(3) Uani 1 1 d . . . .
O6 O 0.3618(2) 0.6692(2) 0.64527(16) 0.0313(4) Uani 1 1 d . . . .
N1 N -0.1626(2) 0.64867(16) 0.37015(14) 0.0109(3) Uani 1 1 d . . . .
C1 C 0.2544(3) 0.37276(19) 0.09880(16) 0.0105(3) Uani 1 1 d . . . .
C2 C 0.1951(3) 0.50622(18) 0.12891(16) 0.0095(3) Uani 1 1 d . . . .
C3 C 0.2904(2) 0.63028(18) 0.11321(16) 0.0094(3) Uani 1 1 d . . . .
H3 H 0.3920 0.6304 0.0809 0.011 Uiso 1 1 calc R U . .
C4 C 0.2362(3) 0.75395(18) 0.14509(16) 0.0097(3) Uani 1 1 d . . . .
C5 C 0.3280(3) 0.88686(19) 0.12336(16) 0.0106(3) Uani 1 1 d . . . .
C6 C 0.0852(3) 0.75226(19) 0.19128(16) 0.0107(3) Uani 1 1 d . . . .
H6 H 0.0516 0.8373 0.2159 0.013 Uiso 1 1 calc R U . .
C7 C -0.0165(3) 0.62765(19) 0.20170(16) 0.0098(3) Uani 1 1 d . . . .
C8 C 0.0396(3) 0.50469(18) 0.17088(16) 0.0103(3) Uani 1 1 d . . . .
H8 H -0.0285 0.4195 0.1785 0.012 Uiso 1 1 calc R U . .
C9 C -0.1973(3) 0.6235(2) 0.23288(16) 0.0123(3) Uani 1 1 d . . . .
H9A H -0.2535 0.6966 0.2069 0.015 Uiso 1 1 calc R U . .
H9B H -0.2979 0.5289 0.1815 0.015 Uiso 1 1 calc R U . .
C10 C 0.0146(3) 0.66760(19) 0.45876(17) 0.0117(3) Uani 1 1 d . . . .
H10 H 0.1241 0.6634 0.4349 0.014 Uiso 1 1 calc R U . .
C11 C 0.0393(3) 0.69331(19) 0.58508(17) 0.0124(3) Uani 1 1 d . . . .
C12 C -0.1230(3) 0.6985(2) 0.61824(18) 0.0156(3) Uani 1 1 d . . . .
H12 H -0.1088 0.7173 0.7043 0.019 Uiso 1 1 calc R U . .
C13 C -0.3065(3) 0.6759(2) 0.52413(19) 0.0202(4) Uani 1 1 d . . . .
H13 H -0.4193 0.6772 0.5450 0.024 Uiso 1 1 calc R U . .
C14 C -0.3220(3) 0.6518(2) 0.40122(19) 0.0177(4) Uani 1 1 d . . . .
H14 H -0.4465 0.6371 0.3367 0.021 Uiso 1 1 calc R U . .
C15 C 0.2433(3) 0.7166(2) 0.68191(18) 0.0135(3) Uani 1 1 d . . . .
O1W O 0.8650(2) 0.99451(15) 1.12473(14) 0.0183(3) Uani 1 1 d . . . .
H1WA H 0.8353 1.0705 1.1414 0.022 Uiso 1 1 d R U . .
H1WB H 0.9745 1.0064 1.1168 0.022 Uiso 1 1 d R U . .
O2W O 0.1545(6) 1.0431(3) 0.6187(3) 0.0940(12) Uani 1 1 d G . . .
H2WA H 0.2370 1.0345 0.5849 0.141 Uiso 1 1 d R U . .
H2WB H 0.1812 1.0142 0.6812 0.141 Uiso 1 1 d R U . .
O3W O 0.4279(5) 0.9351(4) 0.5657(3) 0.0851(10) Uani 1 1 d G . A -1
H3WA H 0.4667 0.9531 0.5100 0.128 Uiso 1 1 d R U A -1
H3WB H 0.5257 0.9400 0.6284 0.128 Uiso 1 1 d R U A -1
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'
Cd Cd -0.8075 1.2024 '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'
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 O4 98.98(6) . 2_676
O5 Cd1 O3 79.68(5) . 1_556
O4 Cd1 O3 128.92(5) 2_676 1_556
O5 Cd1 O2 97.53(5) . 2_666
O4 Cd1 O2 137.67(5) 2_676 2_666
O3 Cd1 O2 92.29(5) 1_556 2_666
O5 Cd1 O1W 149.90(5) . .
O4 Cd1 O1W 85.53(6) 2_676 .
O3 Cd1 O1W 74.60(5) 1_556 .
O2 Cd1 O1W 98.85(5) 2_666 .
O5 Cd1 O1 124.04(5) . 2_666
O4 Cd1 O1 82.79(5) 2_676 2_666
O3 Cd1 O1 139.83(5) 1_556 2_666
O2 Cd1 O1 55.85(5) 2_666 2_666
O1W Cd1 O1 86.00(5) . 2_666
O5 Cd1 C1 111.63(5) . 2_666
O4 Cd1 C1 109.92(5) 2_676 2_666
O3 Cd1 C1 117.98(6) 1_556 2_666
O2 Cd1 C1 28.09(5) 2_666 2_666
O1W Cd1 C1 94.31(5) . 2_666
O1 Cd1 C1 27.86(5) 2_666 2_666
C1 O1 Cd1 88.90(11) . 2_666
C1 O2 Cd1 92.37(11) . 2_666
C5 O3 Cd1 161.47(14) . 1_554
C5 O4 Cd1 105.10(12) . 2_676
C15 O5 Cd1 112.42(12) . .
C10 N1 C14 120.95(16) . .
C10 N1 C9 122.95(15) . .
C14 N1 C9 116.11(15) . .
O1 C1 O2 122.48(16) . .
O1 C1 C2 118.86(16) . .
O2 C1 C2 118.64(16) . .
O1 C1 Cd1 63.24(9) . 2_666
O2 C1 Cd1 59.54(9) . 2_666
C2 C1 Cd1 172.74(12) . 2_666
C8 C2 C3 119.77(16) . .
C8 C2 C1 119.13(16) . .
C3 C2 C1 121.10(16) . .
C4 C3 C2 119.96(16) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C6 C4 C3 119.57(16) . .
C6 C4 C5 118.88(15) . .
C3 C4 C5 121.44(15) . .
O3 C5 O4 122.51(17) . .
O3 C5 C4 119.84(16) . .
O4 C5 C4 117.65(16) . .
C7 C6 C4 120.83(16) . .
C7 C6 H6 119.6 . .
C4 C6 H6 119.6 . .
C6 C7 C8 119.35(16) . .
C6 C7 C9 119.37(16) . .
C8 C7 C9 120.98(16) . .
C7 C8 C2 120.42(16) . .
C7 C8 H8 119.8 . .
C2 C8 H8 119.8 . .
N1 C9 C7 115.21(14) . .
N1 C9 H9A 108.5 . .
C7 C9 H9A 108.5 . .
N1 C9 H9B 108.5 . .
C7 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
N1 C10 C11 120.52(16) . .
N1 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 C12 118.96(17) . .
C10 C11 C15 118.49(16) . .
C12 C11 C15 122.54(16) . .
C11 C12 C13 119.47(17) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C14 C13 C12 119.07(18) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
N1 C14 C13 121.01(18) . .
N1 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
O6 C15 O5 125.77(18) . .
O6 C15 C11 118.87(17) . .
O5 C15 C11 115.35(16) . .
Cd1 O1W H1WA 102.4 . .
Cd1 O1W H1WB 111.0 . .
H1WA O1W H1WB 113.0 . .
H2WA O2W H2WB 109.5 . .
H3WA O3W H3WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.2706(14) .
Cd1 O4 2.2761(14) 2_676
Cd1 O3 2.3082(14) 1_556
Cd1 O2 2.3201(13) 2_666
Cd1 O1W 2.3879(14) .
Cd1 O1 2.4017(14) 2_666
Cd1 C1 2.6892(17) 2_666
O1 C1 1.257(2) .
O1 Cd1 2.4017(13) 2_666
O2 C1 1.267(2) .
O2 Cd1 2.3201(13) 2_666
O3 C5 1.245(2) .
O3 Cd1 2.3082(14) 1_554
O4 C5 1.269(2) .
O4 Cd1 2.2761(14) 2_676
O5 C15 1.270(2) .
O6 C15 1.230(2) .
N1 C10 1.341(2) .
N1 C14 1.355(2) .
N1 C9 1.499(2) .
C1 C2 1.504(2) .
C1 Cd1 2.6892(17) 2_666
C2 C8 1.397(2) .
C2 C3 1.400(2) .
C3 C4 1.397(2) .
C3 H3 0.9500 .
C4 C6 1.396(2) .
C4 C5 1.503(2) .
C6 C7 1.391(2) .
C6 H6 0.9500 .
C7 C8 1.396(2) .
C7 C9 1.502(2) .
C8 H8 0.9500 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.389(2) .
C10 H10 0.9500 .
C11 C12 1.392(3) .
C11 C15 1.515(2) .
C12 C13 1.394(3) .
C12 H12 0.9500 .
C13 C14 1.369(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
O1W H1WA 0.8402 .
O1W H1WB 0.8400 .
O2W H2WA 0.8400 .
O2W H2WB 0.8399 .
O3W H3WA 0.8400 .
O3W H3WB 0.8400 .
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
Cd1 O1 C1 O2 6.39(17) 2_666
Cd1 O1 C1 C2 -172.14(14) 2_666
Cd1 O2 C1 O1 -6.62(18) 2_666
Cd1 O2 C1 C2 171.92(13) 2_666
O1 C1 C2 C8 -2.8(2) .
O2 C1 C2 C8 178.62(16) .
O1 C1 C2 C3 178.44(16) .
O2 C1 C2 C3 -0.1(2) .
C8 C2 C3 C4 3.0(2) .
C1 C2 C3 C4 -178.28(15) .
C2 C3 C4 C6 -0.7(2) .
C2 C3 C4 C5 -176.87(15) .
Cd1 O3 C5 O4 -103.1(4) 1_554
Cd1 O3 C5 C4 77.0(5) 1_554
Cd1 O4 C5 O3 10.5(2) 2_676
Cd1 O4 C5 C4 -169.56(12) 2_676
C6 C4 C5 O3 -175.82(17) .
C3 C4 C5 O3 0.4(3) .
C6 C4 C5 O4 4.2(2) .
C3 C4 C5 O4 -179.54(17) .
C3 C4 C6 C7 -2.3(3) .
C5 C4 C6 C7 174.01(15) .
C4 C6 C7 C8 2.9(3) .
C4 C6 C7 C9 -170.88(16) .
C6 C7 C8 C2 -0.6(3) .
C9 C7 C8 C2 173.12(15) .
C3 C2 C8 C7 -2.4(2) .
C1 C2 C8 C7 178.86(15) .
C10 N1 C9 C7 -2.8(2) .
C14 N1 C9 C7 177.10(17) .
C6 C7 C9 N1 -97.95(19) .
C8 C7 C9 N1 88.4(2) .
C14 N1 C10 C11 -1.1(3) .
C9 N1 C10 C11 178.76(16) .
N1 C10 C11 C12 0.3(3) .
N1 C10 C11 C15 -178.93(16) .
C10 C11 C12 C13 0.9(3) .
C15 C11 C12 C13 -179.93(19) .
C11 C12 C13 C14 -1.3(3) .
C10 N1 C14 C13 0.7(3) .
C9 N1 C14 C13 -179.16(19) .
C12 C13 C14 N1 0.5(3) .
Cd1 O5 C15 O6 12.5(3) .
Cd1 O5 C15 C11 -169.16(12) .
C10 C11 C15 O6 -22.8(3) .
C12 C11 C15 O6 158.0(2) .
C10 C11 C15 O5 158.69(17) .
C12 C11 C15 O5 -20.5(3) .
