#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028851.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_7028851
loop_
_publ_author_name
'Bhattacharya, Biswajit'
'Haldar, Ritesh'
'Dey, Rajdip'
'Maji, Tapas Kumar'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Porous coordination polymers based on functionalized Schiff base linkers:
 enhanced CO2 uptake by pore surface modification.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2272
_journal_page_last               2282
_journal_paper_doi               10.1039/c3dt52266k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C30 H22 N4 O8 Zn2'
_chemical_formula_weight         697.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7679(3)
_cell_length_b                   15.7170(6)
_cell_length_c                   12.0010(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.2
_cell_volume                     1449.66(10)
_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(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15003
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.8973
_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    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.076
_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     199
_refine_ls_number_reflns         2966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0318
_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)+(0.0306P)²+1.5942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                2211
_reflns_number_total             2966
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt52266k.txt
_cod_data_source_block           DG5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P21/n
_cod_database_code               7028851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O1 O 0.2183(2) 0.10072(12) -0.02524(16) 0.0225(4) Uani 1 1 d .
N1 N 0.3669(3) 0.01440(14) 0.20521(19) 0.0174(5) Uani 1 1 d .
C1 C 0.1104(4) 0.12897(17) -0.1050(2) 0.0190(6) Uani 1 1 d .
C2 C 0.1678(4) 0.20085(17) -0.1736(2) 0.0187(6) Uani 1 1 d .
C11 C 0.6464(4) 0.03299(19) 0.3783(2) 0.0221(6) Uani 1 1 d .
C9 C 0.3509(4) 0.06022(19) 0.2980(2) 0.0255(7) Uani 1 1 d .
H9 H 0.2441 0.0853 0.3039 0.031 Uiso 1 1 calc R
C13 C 0.5207(4) -0.02127(18) 0.1986(2) 0.0232(7) Uani 1 1 d .
H13 H 0.5339 -0.0523 0.1344 0.028 Uiso 1 1 calc R
C10 C 0.4866(4) 0.07149(19) 0.3849(2) 0.0244(6) Uani 1 1 d .
H10 H 0.4714 0.1044 0.4471 0.029 Uiso 1 1 calc R
N2 N 0.9279(3) -0.00599(19) 0.4584(2) 0.0346(7) Uani 1 1 d .
C12 C 0.6608(4) -0.01421(19) 0.2827(2) 0.0241(7) Uani 1 1 d .
H12 H 0.7651 -0.0412 0.2753 0.029 Uiso 1 1 calc R
C14 C 0.7998(4) 0.0437(2) 0.4683(2) 0.0270(7) Uani 1 1 d .
C15 C 0.7931(4) 0.1085(2) 0.5583(3) 0.0381(8) Uani 1 1 d .
H15A H 0.9005 0.1076 0.6093 0.057 Uiso 1 1 calc R
H15B H 0.6984 0.0956 0.5988 0.057 Uiso 1 1 calc R
H15C H 0.7760 0.1639 0.5249 0.057 Uiso 1 1 calc R
O2 O -0.0411(3) 0.10066(12) -0.13451(17) 0.0238(5) Uani 1 1 d .
C4 C 0.1064(4) 0.30031(17) -0.3276(2) 0.0200(6) Uani 1 1 d .
H4 H 0.0275 0.3246 -0.3844 0.024 Uiso 1 1 calc R
C3 C 0.0509(4) 0.23920(17) -0.2578(2) 0.0200(6) Uani 1 1 d .
H3 H -0.0657 0.2236 -0.2671 0.024 Uiso 1 1 calc R
C5 C 0.2800(4) 0.32557(17) -0.3131(2) 0.0199(6) Uani 1 1 d .
C8 C 0.3429(4) 0.39279(17) -0.3870(2) 0.0199(6) Uani 1 1 d .
C7 C 0.3405(4) 0.22745(18) -0.1581(2) 0.0248(7) Uani 1 1 d .
H7 H 0.4192 0.2037 -0.1007 0.030 Uiso 1 1 calc R
C6 C 0.3958(4) 0.28887(18) -0.2271(3) 0.0241(7) Uani 1 1 d .
H6 H 0.5117 0.3059 -0.2161 0.029 Uiso 1 1 calc R
O3 O 0.4957(2) 0.41922(13) -0.35961(16) 0.0245(5) Uani 1 1 d .
O4 O 0.2389(2) 0.41841(12) -0.47079(16) 0.0231(5) Uani 1 1 d .
Zn1 Zn 0.16694(4) 0.001870(19) 0.07663(2) 0.01325(10) 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
C1 O1 Zn1 123.72(18) . .
C13 N1 C9 117.7(2) . .
C13 N1 Zn1 120.42(19) . .
C9 N1 Zn1 121.83(19) . .
O1 C1 O2 125.5(3) . .
O1 C1 C2 117.7(2) . .
O2 C1 C2 116.8(2) . .
C7 C2 C3 118.8(3) . .
C7 C2 C1 120.6(2) . .
C3 C2 C1 120.6(2) . .
C12 C11 C10 117.4(3) . .
C12 C11 C14 120.5(3) . .
C10 C11 C14 122.2(3) . .
N1 C9 C10 122.7(3) . .
N1 C13 C12 122.8(3) . .
C9 C10 C11 119.3(3) . .
C14 N2 N2 113.7(3) . 3_756
C13 C12 C11 120.0(3) . .
N2 C14 C15 126.3(3) . .
N2 C14 C11 114.2(3) . .
C15 C14 C11 119.5(3) . .
C1 O2 Zn1 130.69(18) . 3
C3 C4 C5 120.2(3) . .
C4 C3 C2 120.8(3) . .
C6 C5 C4 119.0(3) . .
C6 C5 C8 119.8(2) . .
C4 C5 C8 121.2(3) . .
O3 C8 O4 125.1(3) . .
O3 C8 C5 117.0(2) . .
O4 C8 C5 117.9(2) . .
C6 C7 C2 120.5(3) . .
C7 C6 C5 120.7(3) . .
C8 O3 Zn1 138.07(19) . 4_665
C8 O4 Zn1 117.19(17) . 2_554
N1 Zn1 O4 103.41(8) . 2_544
N1 Zn1 O3 97.11(8) . 4_566
O4 Zn1 O3 159.44(8) 2_544 4_566
N1 Zn1 O1 100.70(8) . .
O4 Zn1 O1 89.86(8) 2_544 .
O3 Zn1 O1 87.54(8) 4_566 .
N1 Zn1 O2 99.65(8) . 3
O4 Zn1 O2 86.40(8) 2_544 3
O3 Zn1 O2 88.97(8) 4_566 3
O1 Zn1 O2 159.62(8) . 3
N1 Zn1 Zn1 168.23(7) . 3
O4 Zn1 Zn1 87.78(6) 2_544 3
O3 Zn1 Zn1 71.66(6) 4_566 3
O1 Zn1 Zn1 82.71(5) . 3
O2 Zn1 Zn1 77.14(6) 3 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.258(3) .
O1 Zn1 2.0516(19) .
N1 C13 1.332(4) .
N1 C9 1.347(4) .
N1 Zn1 2.034(2) .
C1 O2 1.260(3) .
C1 C2 1.503(4) .
C2 C7 1.391(4) .
C2 C3 1.393(4) .
C11 C12 1.384(4) .
C11 C10 1.394(4) .
C11 C14 1.497(4) .
C9 C10 1.382(4) .
C13 C12 1.378(4) .
N2 C14 1.285(4) .
N2 N2 1.401(5) 3_756
C14 C15 1.490(4) .
O2 Zn1 2.0572(18) 3
C4 C3 1.384(4) .
C4 C5 1.392(4) .
C5 C6 1.392(4) .
C5 C8 1.506(4) .
C8 O3 1.255(3) .
C8 O4 1.262(3) .
C7 C6 1.381(4) .
O3 Zn1 2.0465(19) 4_665
O4 Zn1 2.0344(19) 2_554
Zn1 O4 2.0344(19) 2_544
Zn1 O3 2.0465(19) 4_566
Zn1 O2 2.0572(18) 3
Zn1 Zn1 2.9544(5) 3
