#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213931.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_7213931
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            'C12 H19 N2 O7 Zn'
_chemical_formula_weight         368.66
_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                96.307(3)
_cell_angle_beta                 97.880(3)
_cell_angle_gamma                101.052(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2008(3)
_cell_length_b                   9.1754(4)
_cell_length_c                   16.7077(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     767.47(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11869
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.8215
_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    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0453
_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)+(0.0596P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                2601
_reflns_number_total             3437
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42028k.txt
_cod_data_source_block           complex4
_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               7213931
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
Zn1 Zn 0.86588(7) 0.90215(4) 0.64469(2) 0.03333(15) Uani 1 1 d .
O1 O 0.7958(5) 1.0601(2) 0.57043(14) 0.0448(6) Uani 1 1 d .
N1 N 1.1248(5) 0.9515(3) 0.75145(14) 0.0348(6) Uani 1 1 d .
O2 O 0.6485(6) 1.0941(3) 0.68374(16) 0.0660(8) Uani 1 1 d .
C11 C 0.6793(6) 1.1345(3) 0.6174(2) 0.0367(7) Uani 1 1 d .
C5 C 1.2760(7) 0.8554(4) 0.77458(19) 0.0400(8) Uani 1 1 d .
H5 H 1.2375 0.7586 0.7464 0.048 Uiso 1 1 calc R
C1 C 1.1814(7) 1.0879(4) 0.79466(19) 0.0420(8) Uani 1 1 d .
H1 H 1.0768 1.1556 0.7806 0.050 Uiso 1 1 calc R
C13 C 0.4055(7) 1.3323(3) 0.6413(2) 0.0413(8) Uani 1 1 d .
H13A H 0.4843 1.3444 0.6984 0.050 Uiso 1 1 calc R
H13B H 0.2365 1.2619 0.6341 0.050 Uiso 1 1 calc R
C3 C 1.5459(6) 1.0356(4) 0.88163(18) 0.0388(7) Uani 1 1 d .
C12 C 0.5853(7) 1.2679(3) 0.58990(19) 0.0378(7) Uani 1 1 d .
H12A H 0.4916 1.2398 0.5343 0.045 Uiso 1 1 calc R
H12B H 0.7394 1.3460 0.5891 0.045 Uiso 1 1 calc R
C4 C 1.4841(7) 0.8938(4) 0.83775(19) 0.0423(8) Uani 1 1 d .
H4 H 1.5846 0.8237 0.8512 0.051 Uiso 1 1 calc R
C2 C 1.3869(7) 1.1333(4) 0.8590(2) 0.0466(9) Uani 1 1 d .
H2 H 1.4187 1.2298 0.8873 0.056 Uiso 1 1 calc R
N2 N 1.8917(6) 0.9766(4) 0.96815(17) 0.0534(8) Uani 1 1 d .
C6 C 1.7749(7) 1.0805(4) 0.94943(19) 0.0435(8) Uani 1 1 d .
C14 C 0.3573(6) 1.4832(3) 0.6198(2) 0.0426(8) Uani 1 1 d .
H14A H 0.3042 1.4734 0.5612 0.051 Uiso 1 1 calc R
H14B H 0.2096 1.5058 0.6450 0.051 Uiso 1 1 calc R
O3 O 0.7965(5) 1.6024(2) 0.68540(15) 0.0524(6) Uani 1 1 d .
C15 C 0.5874(6) 1.6133(3) 0.64495(19) 0.0333(7) Uani 1 1 d .
O4 O 0.5513(4) 1.7389(2) 0.62223(13) 0.0375(5) Uani 1 1 d .
C8 C 1.8505(9) 1.2409(5) 0.9893(3) 0.0763(14) Uani 1 1 d .
H8A H 1.8961 1.3049 0.9494 0.114 Uiso 1 1 calc R
H8B H 2.0001 1.2528 1.0319 0.114 Uiso 1 1 calc R
H8C H 1.7034 1.2675 1.0122 0.114 Uiso 1 1 calc R
O1W O 1.0911(5) 0.8218(3) 0.56732(13) 0.0476(6) Uani 1 1 d .
H1WA H 1.2345 0.8093 0.5944 0.071 Uiso 1 1 d R
H1WB H 1.1283 0.8842 0.5343 0.071 Uiso 1 1 d R
O3W O 0.9237(6) 1.4560(5) 0.8204(2) 0.1429(19) Uani 1 1 d G
H3WA H 0.8871 1.5347 0.8033 0.214 Uiso 1 1 d G
H3WB H 1.0864 1.4733 0.8418 0.214 Uiso 1 1 d G
O2W O 1.4733(6) 1.5132(4) 0.9109(2) 0.1142(13) Uani 1 1 d G
H2WA H 1.5221 1.6056 0.9303 0.171 Uiso 1 1 d G
H2WB H 1.5952 1.4854 0.8879 0.171 Uiso 1 1 d G
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'
Zn Zn 0.2839 1.4301 '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
O4 Zn1 O1W 100.06(9) 1_545 .
O4 Zn1 N1 124.28(9) 1_545 .
O1W Zn1 N1 101.36(10) . .
O4 Zn1 O1 107.33(9) 1_545 .
O1W Zn1 O1 90.39(9) . .
N1 Zn1 O1 123.22(10) . .
O4 Zn1 O2 96.73(9) 1_545 .
O1W Zn1 O2 147.51(9) . .
N1 Zn1 O2 91.66(10) . .
O1 Zn1 O2 57.96(8) . .
O4 Zn1 C11 103.65(9) 1_545 .
O1W Zn1 C11 119.55(10) . .
N1 Zn1 C11 108.96(10) . .
O1 Zn1 C11 29.46(10) . .
O2 Zn1 C11 28.50(9) . .
C11 O1 Zn1 97.80(19) . .
C1 N1 C5 116.8(3) . .
C1 N1 Zn1 121.5(2) . .
C5 N1 Zn1 120.8(2) . .
C11 O2 Zn1 85.54(19) . .
O2 C11 O1 118.7(3) . .
O2 C11 C12 122.4(3) . .
O1 C11 C12 118.9(3) . .
O2 C11 Zn1 65.96(17) . .
O1 C11 Zn1 52.74(14) . .
C12 C11 Zn1 171.6(2) . .
N1 C5 C4 122.8(3) . .
N1 C1 C2 123.2(3) . .
C12 C13 C14 112.9(3) . .
C4 C3 C2 116.8(3) . .
C4 C3 C6 121.2(3) . .
C2 C3 C6 122.0(3) . .
C11 C12 C13 115.5(3) . .
C5 C4 C3 120.4(3) . .
C1 C2 C3 119.9(3) . .
C6 N2 N2 113.9(4) . 2_977
N2 C6 C3 115.5(3) . .
N2 C6 C8 125.6(3) . .
C3 C6 C8 118.9(3) . .
C15 C14 C13 115.9(3) . .
O3 C15 O4 121.9(3) . .
O3 C15 C14 122.3(3) . .
O4 C15 C14 115.8(3) . .
C15 O4 Zn1 115.3(2) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.957(2) 1_545
Zn1 O1W 2.031(2) .
Zn1 N1 2.032(3) .
Zn1 O1 2.060(2) .
Zn1 O2 2.349(2) .
Zn1 C11 2.565(3) .
O1 C11 1.273(4) .
N1 C1 1.333(4) .
N1 C5 1.343(4) .
O2 C11 1.228(4) .
C11 C12 1.497(4) .
C5 C4 1.367(4) .
C1 C2 1.374(5) .
C13 C12 1.510(4) .
C13 C14 1.525(4) .
C3 C4 1.378(4) .
C3 C2 1.379(4) .
C3 C6 1.487(4) .
N2 C6 1.269(4) .
N2 N2 1.404(6) 2_977
C6 C8 1.501(5) .
C14 C15 1.497(4) .
O3 C15 1.226(4) .
C15 O4 1.291(3) .
O4 Zn1 1.957(2) 1_565
