#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213932.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_7213932
loop_
_publ_author_name
'Dey, Rajdip'
'Bhattacharya, Biswajit'
'Pachfule, Pradip'
'Banerjee, Rahul'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Flexible dicarboxylate based pillar-layer metal organic frameworks:
 differences in structure and porosity by tuning the pyridyl based
 N,N′ linkers
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2305
_journal_paper_doi               10.1039/c3ce42028k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C18 H20 Cd N4 O5'
_chemical_formula_weight         484.78
_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
_cell_angle_alpha                93.5300(10)
_cell_angle_beta                 108.2490(10)
_cell_angle_gamma                111.4530(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6482(2)
_cell_length_b                   10.2848(2)
_cell_length_c                   12.7911(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     985.46(4)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16352
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0292
_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)+(0.0383P)²+0.2257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                4048
_reflns_number_total             4511
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42028k.txt
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213932
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 0.65189(2) 0.927724(17) 0.600993(14) 0.03518(7) Uani 1 1 d .
N1 N 0.7003(3) 1.0978(2) 0.74871(18) 0.0434(5) Uani 1 1 d .
O1 O 0.8097(2) 0.8125(2) 0.72652(17) 0.0495(5) Uani 1 1 d .
O2 O 0.9551(3) 0.9716(2) 0.64763(18) 0.0552(5) Uani 1 1 d .
C6 C 0.7310(4) 1.4079(3) 0.9979(2) 0.0514(7) Uani 1 1 d .
H6 H 0.7866 1.5038 0.9965 0.062 Uiso 1 1 calc R
C3 C 0.7219(4) 1.2987(3) 0.9139(2) 0.0439(6) Uani 1 1 d .
N3 N 0.6638(4) 1.3729(3) 1.0723(2) 0.0576(7) Uani 1 1 d .
C5 C 0.6246(4) 1.0577(3) 0.8253(2) 0.0488(7) Uani 1 1 d .
H5 H 0.5643 0.9610 0.8221 0.059 Uiso 1 1 calc R
C4 C 0.6335(4) 1.1547(3) 0.9080(2) 0.0520(7) Uani 1 1 d .
H4 H 0.5801 1.1235 0.9598 0.062 Uiso 1 1 calc R
C2 C 0.8029(4) 1.3398(3) 0.8373(2) 0.0525(7) Uani 1 1 d .
H2 H 0.8667 1.4357 0.8401 0.063 Uiso 1 1 calc R
C1 C 0.7877(4) 1.2362(3) 0.7565(2) 0.0513(7) Uani 1 1 d .
H1 H 0.8417 1.2651 0.7046 0.062 Uiso 1 1 calc R
N4 N 0.6854(4) 1.4928(3) 1.1436(2) 0.0582(7) Uani 1 1 d .
C8 C 0.5923(4) 1.5683(3) 1.2833(2) 0.0395(6) Uani 1 1 d .
C7 C 0.5882(4) 1.4589(3) 1.2020(2) 0.0470(6) Uani 1 1 d .
H7 H 0.5136 1.3638 1.1934 0.056 Uiso 1 1 calc R
C14 C 1.0979(5) 0.8284(5) 0.7420(3) 0.0730(11) Uani 1 1 d .
H14A H 1.2087 0.9055 0.7484 0.088 Uiso 1 1 calc R
H14B H 1.1102 0.8041 0.8154 0.088 Uiso 1 1 calc R
C10 C 0.7053(4) 1.8056(3) 1.3845(2) 0.0410(6) Uani 1 1 d .
H10 H 0.7825 1.9009 1.3981 0.049 Uiso 1 1 calc R
C9 C 0.7043(4) 1.7107(3) 1.3032(2) 0.0425(6) Uani 1 1 d .
H9 H 0.7780 1.7421 1.2622 0.051 Uiso 1 1 calc R
C11 C 0.4895(4) 1.6310(3) 1.4229(2) 0.0440(6) Uani 1 1 d .
H11 H 0.4131 1.6033 1.4625 0.053 Uiso 1 1 calc R
C12 C 0.4816(4) 1.5286(3) 1.3445(2) 0.0468(6) Uani 1 1 d .
H12 H 0.4030 1.4340 1.3328 0.056 Uiso 1 1 calc R
C15 C 1.0631(5) 0.7002(4) 0.6593(4) 0.0820(13) Uani 1 1 d .
H15A H 0.9411 0.6321 0.6404 0.098 Uiso 1 1 calc R
H15B H 1.1408 0.6548 0.6952 0.098 Uiso 1 1 calc R
N2 N 0.6006(3) 1.7673(2) 1.44500(17) 0.0363(4) Uani 1 1 d .
C17 C 1.2856(4) 0.8070(3) 0.5660(2) 0.0411(6) Uani 1 1 d .
C16 C 1.0924(4) 0.7356(3) 0.5521(3) 0.0638(9) Uani 1 1 d .
H16A H 1.0365 0.6484 0.4959 0.077 Uiso 1 1 calc R
H16B H 1.0340 0.7978 0.5243 0.077 Uiso 1 1 calc R
O3 O 1.3958(3) 0.7708(2) 0.63008(17) 0.0513(5) Uani 1 1 d .
O4 O 1.3336(3) 0.8998(2) 0.51020(18) 0.0640(6) Uani 1 1 d .
O1S O 0.8650(5) 0.7274(4) 0.9311(3) 0.1096(10) Uiso 1 1 d .
H1S H 0.7664 0.6724 0.8869 0.164 Uiso 1 1 calc R
C1S C 0.8453(7) 0.8156(5) 1.0111(5) 0.1117(16) Uiso 1 1 d .
H1SA H 0.7576 0.8500 0.9734 0.167 Uiso 1 1 calc R
H1SB H 0.9572 0.8950 1.0501 0.167 Uiso 1 1 calc R
H1SC H 0.8078 0.7617 1.0639 0.167 Uiso 1 1 calc R
C13 C 0.9470(4) 0.8773(3) 0.7046(2) 0.0439(6) Uani 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
N1 Cd1 N2 176.25(7) . 1_544
N1 Cd1 O4 88.15(8) . 2_776
N2 Cd1 O4 88.16(7) 1_544 2_776
N1 Cd1 O2 95.02(8) . .
N2 Cd1 O2 85.87(7) 1_544 .
O4 Cd1 O2 93.35(8) 2_776 .
N1 Cd1 O3 89.73(8) . 1_455
N2 Cd1 O3 91.96(7) 1_544 1_455
O4 Cd1 O3 127.16(8) 2_776 1_455
O2 Cd1 O3 139.38(7) . 1_455
N1 Cd1 O1 92.15(7) . .
N2 Cd1 O1 91.32(7) 1_544 .
O4 Cd1 O1 147.57(8) 2_776 .
O2 Cd1 O1 54.30(6) . .
O3 Cd1 O1 85.27(6) 1_455 .
N1 Cd1 O4 91.04(8) . 1_455
N2 Cd1 O4 87.36(7) 1_544 1_455
O4 Cd1 O4 75.10(9) 2_776 1_455
O2 Cd1 O4 166.80(7) . 1_455
O3 Cd1 O4 52.15(6) 1_455 1_455
O1 Cd1 O4 137.28(6) . 1_455
N1 Cd1 C13 95.91(8) . .
N2 Cd1 C13 86.53(8) 1_544 .
O4 Cd1 C13 120.33(9) 2_776 .
O2 Cd1 C13 26.99(7) . .
O3 Cd1 C13 112.41(7) 1_455 .
O1 Cd1 C13 27.43(7) . .
O4 Cd1 C13 163.16(8) 1_455 .
C1 N1 C5 117.5(2) . .
C1 N1 Cd1 122.68(17) . .
C5 N1 Cd1 119.58(18) . .
C13 O1 Cd1 89.96(16) . .
C13 O2 Cd1 93.63(16) . .
N3 C6 C3 120.7(3) . .
C2 C3 C4 118.1(2) . .
C2 C3 C6 119.5(3) . .
C4 C3 C6 122.4(3) . .
C6 N3 N4 111.8(3) . .
N1 C5 C4 122.2(3) . .
C5 C4 C3 119.8(3) . .
C3 C2 C1 118.8(3) . .
N1 C1 C2 123.6(3) . .
C7 N4 N3 111.7(3) . .
C9 C8 C12 117.9(2) . .
C9 C8 C7 122.8(2) . .
C12 C8 C7 119.3(2) . .
N4 C7 C8 120.5(3) . .
C15 C14 C13 111.0(3) . .
N2 C10 C9 123.2(2) . .
C10 C9 C8 119.1(2) . .
N2 C11 C12 123.5(2) . .
C11 C12 C8 119.1(2) . .
C14 C15 C16 113.8(3) . .
C11 N2 C10 117.2(2) . .
C11 N2 Cd1 122.43(16) . 1_566
C10 N2 Cd1 119.49(16) . 1_566
O3 C17 O4 120.2(3) . .
O3 C17 C16 119.7(3) . .
O4 C17 C16 120.0(3) . .
C17 C16 C15 113.8(3) . .
C17 O3 Cd1 97.76(16) . 1_655
C17 O4 Cd1 164.7(2) . 2_776
C17 O4 Cd1 89.85(17) . 1_655
Cd1 O4 Cd1 104.90(9) 2_776 1_655
O2 C13 O1 121.6(2) . .
O2 C13 C14 120.6(3) . .
O1 C13 C14 117.7(3) . .
O2 C13 Cd1 59.38(14) . .
O1 C13 Cd1 62.61(14) . .
C14 C13 Cd1 169.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.316(2) .
Cd1 N2 2.3246(19) 1_544
Cd1 O4 2.334(2) 2_776
Cd1 O2 2.357(2) .
Cd1 O3 2.3717(19) 1_455
Cd1 O1 2.4270(19) .
Cd1 O4 2.527(3) 1_455
Cd1 C13 2.733(3) .
N1 C1 1.326(4) .
N1 C5 1.347(3) .
O1 C13 1.259(3) .
O2 C13 1.243(3) .
C6 N3 1.268(4) .
C6 C3 1.468(3) .
C3 C2 1.375(4) .
C3 C4 1.381(4) .
N3 N4 1.405(3) .
C5 C4 1.372(4) .
C2 C1 1.377(4) .
N4 C7 1.263(4) .
C8 C9 1.382(4) .
C8 C12 1.385(4) .
C8 C7 1.468(3) .
C14 C15 1.512(5) .
C14 C13 1.518(4) .
C10 N2 1.337(3) .
C10 C9 1.378(3) .
C11 N2 1.329(3) .
C11 C12 1.376(3) .
C15 C16 1.514(5) .
N2 Cd1 2.3246(19) 1_566
C17 O3 1.235(3) .
C17 O4 1.254(3) .
C17 C16 1.504(4) .
O3 Cd1 2.3717(19) 1_655
O4 Cd1 2.334(2) 2_776
O4 Cd1 2.527(3) 1_655
O1S C1S 1.417(5) .
