#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213930.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_7213930
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            'C17 H18 N4 O5 Zn'
_chemical_formula_weight         423.72
_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                93.337(2)
_cell_angle_beta                 93.883(2)
_cell_angle_gamma                111.134(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9410(3)
_cell_length_b                   10.7157(4)
_cell_length_c                   12.0719(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.7
_cell_volume                     952.17(6)
_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 0.981
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            15567
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.325
_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    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0490
_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)+(0.0901P)²+0.2886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                3394
_reflns_number_total             4359
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42028k.txt
_cod_data_source_block           complex3
_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               7213930
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
C1 C 0.9758(4) 0.7555(4) 0.7780(4) 0.0580(10) Uani 1 1 d .
C2 C 1.1632(4) 0.8420(4) 0.7524(3) 0.0600(10) Uani 1 1 d .
H2A H 1.1528 0.9074 0.7029 0.072 Uiso 1 1 calc R
H2B H 1.2159 0.7857 0.7131 0.072 Uiso 1 1 calc R
C3 C 1.2914(4) 0.9160(3) 0.8542(3) 0.0535(8) Uani 1 1 d .
H3A H 1.4025 0.9778 0.8297 0.064 Uiso 1 1 calc R
H3B H 1.2362 0.9685 0.8961 0.064 Uiso 1 1 calc R
C4 C 1.3377(4) 0.8231(4) 0.9300(3) 0.0503(8) Uani 1 1 d .
H4A H 1.3937 0.8739 1.0006 0.060 Uiso 1 1 calc R
H4B H 1.2255 0.7532 0.9446 0.060 Uiso 1 1 calc R
C5 C 1.4617(4) 0.7570(3) 0.8872(3) 0.0451(7) Uani 1 1 d .
C10 C 0.4416(5) 0.3444(3) 0.7700(3) 0.0546(8) Uani 1 1 d .
H10 H 0.4877 0.3240 0.8365 0.066 Uiso 1 1 calc R
C11 C 0.3220(5) 0.2404(3) 0.6982(3) 0.0532(8) Uani 1 1 d .
H11 H 0.2897 0.1521 0.7164 0.064 Uiso 1 1 calc R
C12 C 0.2517(5) 0.2680(3) 0.6005(3) 0.0499(8) Uani 1 1 d .
C13 C 0.3037(7) 0.3994(4) 0.5779(4) 0.0879(16) Uani 1 1 d .
H13 H 0.2588 0.4220 0.5120 0.105 Uiso 1 1 calc R
C14 C 0.4229(7) 0.4980(4) 0.6532(4) 0.0864(16) Uani 1 1 d .
H14 H 0.4556 0.5870 0.6369 0.104 Uiso 1 1 calc R
C15 C 0.1218(5) 0.1625(4) 0.5213(3) 0.0571(9) Uani 1 1 d .
H15 H 0.0834 0.1852 0.4535 0.069 Uiso 1 1 calc R
C24 C 0.1930(5) -0.2608(4) 0.3045(3) 0.0587(9) Uani 1 1 d .
H24 H 0.2443 -0.2928 0.3626 0.070 Uiso 1 1 calc R
C25 C 0.0709(5) -0.3492(4) 0.2234(3) 0.0609(9) Uani 1 1 d .
H25 H 0.0425 -0.4408 0.2281 0.073 Uiso 1 1 calc R
C27 C 0.0339(5) -0.1773(4) 0.1341(3) 0.0577(9) Uani 1 1 d .
H27 H -0.0209 -0.1477 0.0761 0.069 Uiso 1 1 calc R
C28 C 0.1556(5) -0.0825(4) 0.2121(3) 0.0531(8) Uani 1 1 d .
H28 H 0.1813 0.0086 0.2062 0.064 Uiso 1 1 calc R
C32 C 0.3699(5) -0.0228(4) 0.3817(3) 0.0541(8) Uani 1 1 d .
H32 H 0.4012 0.0678 0.3713 0.065 Uiso 1 1 calc R
C33 C 0.2386(4) -0.1243(3) 0.2989(3) 0.0488(7) Uani 1 1 d .
N1 N 0.4936(4) 0.4723(3) 0.7483(2) 0.0495(7) Uani 1 1 d .
N2 N 0.0620(4) 0.0427(3) 0.5435(2) 0.0494(7) Uani 1 1 d .
N4 N -0.0090(4) -0.3099(3) 0.1381(3) 0.0558(7) Uani 1 1 d .
N5 N 0.4403(4) -0.0559(3) 0.4659(3) 0.0623(8) Uani 1 1 d .
O1 O 0.8827(4) 0.6603(3) 0.7118(3) 0.0903(10) Uani 1 1 d .
O2 O 0.9160(3) 0.7823(3) 0.8661(3) 0.0684(7) Uani 1 1 d .
O1W O 0.7612(3) 0.5255(2) 0.9672(2) 0.0519(6) Uani 1 1 d .
H1WA H 0.6712 0.4753 0.9988 0.078 Uiso 1 1 d R
H1WB H 0.8106 0.4766 0.9342 0.078 Uiso 1 1 d R
O3 O 1.5024(3) 0.6777(2) 0.9490(2) 0.0512(5) Uani 1 1 d .
O4 O 1.5251(3) 0.7793(2) 0.7955(2) 0.0548(6) Uani 1 1 d .
Zn1 Zn 0.67479(4) 0.62739(3) 0.85362(3) 0.04501(16) 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'
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
O1 C1 O2 120.7(4) . .
O1 C1 C2 119.6(4) . .
O2 C1 C2 119.7(4) . .
O1 C1 Zn1 69.4(2) . .
O2 C1 Zn1 51.36(18) . .
C2 C1 Zn1 170.6(3) . .
C1 C2 C3 114.5(3) . .
C4 C3 C2 113.2(3) . .
C5 C4 C3 116.1(3) . .
O4 C5 O3 120.4(3) . .
O4 C5 C4 122.0(3) . .
O3 C5 C4 117.5(3) . .
O4 C5 Zn1 69.43(18) . 1_655
O3 C5 Zn1 51.03(16) . 1_655
C4 C5 Zn1 168.4(2) . 1_655
N1 C10 C11 123.0(3) . .
C12 C11 C10 119.5(3) . .
C11 C12 C13 117.9(3) . .
C11 C12 C15 122.3(3) . .
C13 C12 C15 119.8(3) . .
C12 C13 C14 119.6(4) . .
N1 C14 C13 123.1(4) . .
N2 C15 C12 121.1(3) . .
C25 C24 C33 119.5(3) . .
N4 C25 C24 123.2(4) . .
N4 C27 C28 123.2(3) . .
C33 C28 C27 119.3(3) . .
N5 C32 C33 121.6(3) . .
C24 C33 C28 117.8(3) . .
C24 C33 C32 122.9(3) . .
C28 C33 C32 119.3(3) . .
C10 N1 C14 116.9(3) . .
C10 N1 Zn1 123.2(2) . .
C14 N1 Zn1 119.9(2) . .
C15 N2 N2 112.1(3) . 2_556
C27 N4 C25 116.9(3) . .
C32 N5 N5 112.4(4) . 2_656
C1 O1 Zn1 82.1(3) . .
C1 O2 Zn1 99.7(2) . .
C5 O3 Zn1 99.9(2) . 1_655
C5 O4 Zn1 82.01(19) . 1_655
O2 Zn1 O1W 93.57(10) . .
O2 Zn1 O3 109.24(11) . 1_455
O1W Zn1 O3 97.20(10) . 1_455
O2 Zn1 N1 144.39(13) . .
O1W Zn1 N1 101.38(11) . .
O3 Zn1 N1 100.78(11) 1_455 .
O2 Zn1 O1 57.38(12) . .
O1W Zn1 O1 104.72(11) . .
O3 Zn1 O1 154.62(11) 1_455 .
N1 Zn1 O1 87.43(11) . .
O2 Zn1 O4 89.26(10) . 1_455
O1W Zn1 O4 153.87(10) . 1_455
O3 Zn1 O4 57.60(8) 1_455 1_455
N1 Zn1 O4 91.04(10) . 1_455
O1 Zn1 O4 98.66(10) . 1_455
O2 Zn1 C1 28.95(12) . .
O1W Zn1 C1 99.50(10) . .
O3 Zn1 C1 135.37(12) 1_455 .
N1 Zn1 C1 115.83(13) . .
O1 Zn1 C1 28.47(12) . .
O4 Zn1 C1 95.49(9) 1_455 .
O2 Zn1 C5 100.01(11) . 1_455
O1W Zn1 C5 125.90(10) . 1_455
O3 Zn1 C5 29.04(10) 1_455 1_455
N1 Zn1 C5 97.00(11) . 1_455
O1 Zn1 C5 126.67(11) . 1_455
O4 Zn1 C5 28.56(9) 1_455 1_455
C1 Zn1 C5 117.03(11) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.228(5) .
C1 O2 1.252(5) .
C1 C2 1.506(5) .
C1 Zn1 2.551(4) .
C2 C3 1.520(5) .
C3 C4 1.513(5) .
C4 C5 1.505(5) .
C5 O4 1.248(4) .
C5 O3 1.274(4) .
C5 Zn1 2.585(3) 1_655
C10 N1 1.328(4) .
C10 C11 1.381(4) .
C11 C12 1.365(5) .
C12 C13 1.367(6) .
C12 C15 1.469(4) .
C13 C14 1.374(5) .
C14 N1 1.331(5) .
C15 N2 1.251(4) .
C24 C25 1.377(5) .
C24 C33 1.381(5) .
C25 N4 1.340(5) .
C27 N4 1.341(5) .
C27 C28 1.382(5) .
C28 C33 1.382(5) .
C32 N5 1.256(5) .
C32 C33 1.478(4) .
N1 Zn1 2.057(3) .
N2 N2 1.417(5) 2_556
N5 N5 1.405(5) 2_656
O1 Zn1 2.411(4) .
O2 Zn1 2.021(3) .
O1W Zn1 2.032(2) .
O3 Zn1 2.040(2) 1_655
O4 Zn1 2.444(2) 1_655
Zn1 O3 2.040(2) 1_455
Zn1 O4 2.444(2) 1_455
Zn1 C5 2.585(3) 1_455
