#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:02:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179649 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/02/4510232.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_4510232
loop_
_publ_author_name
'Wang, Jing'
'Luo, Jiahuan'
'Zhao, Jun'
'Li, Dong-Sheng'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Assembly of Two Flexible Metal--Organic Frameworks with Stepwise Gas
 Adsorption and Highly Selective CO2Adsorption
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2375
_journal_paper_doi               10.1021/cg500091k
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C29 H23 N5 O14 Zn3'
_chemical_formula_sum            'C29 H23 N5 O14 Zn3'
_chemical_formula_weight         861.63
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3019(4)
_cell_length_b                   15.3019(4)
_cell_length_c                   23.1993(9)
_cell_measurement_temperature    296(2)
_cell_volume                     5432.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34089
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.8218
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1036P)²+4.2725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                5399
_reflns_number_total             6740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500091k_si_002.cif
_cod_data_source_block           JLU-Liu4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Tetragonal' changed to 'tetragonal' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4510231--4510232.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               4510232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66376(3) 0.76335(4) 0.13940(2) 0.02549(15) Uani 1 1 d . . .
Zn2 Zn 0.71548(4) 0.71548(4) 0.0000 0.02484(18) Uani 1 2 d S . .
O1 O 0.3487(2) 0.7825(3) 0.26169(16) 0.0491(10) Uani 1 1 d . . .
O2 O 0.3781(2) 0.8287(3) 0.35031(16) 0.0460(10) Uani 1 1 d . . .
O3 O 1.0419(2) 0.7713(3) 0.14118(15) 0.0408(9) Uani 1 1 d . . .
O4 O 1.0812(2) 0.7879(4) 0.23323(16) 0.0532(13) Uani 1 1 d . . .
O5 O 0.7346(3) 0.6857(2) 0.08693(14) 0.0352(8) Uani 1 1 d . A .
O6 O 0.7324(9) 0.5910(8) 0.1572(5) 0.071(3) Uani 0.50 1 d PU A 1
O6' O 0.6911(10) 0.6009(9) 0.1597(6) 0.077(4) Uani 0.50 1 d PU A 2
N1 N 0.6126(3) 0.7892(3) 0.22036(17) 0.0357(10) Uani 1 1 d . . .
N2 N 0.7804(3) 0.7882(3) 0.19126(16) 0.0351(9) Uani 1 1 d . . .
C1 C 0.5270(3) 0.7884(4) 0.2338(2) 0.0361(12) Uani 1 1 d . . .
H1 H 0.4873 0.7745 0.2049 0.080 Uiso 1 1 calc . . .
C2 C 0.4950(3) 0.8070(5) 0.2881(2) 0.0436(14) Uani 1 1 d . . .
C3 C 0.5541(5) 0.8269(5) 0.3303(3) 0.0634(18) Uani 1 1 d U . .
H3 H 0.5347 0.8402 0.3672 0.080 Uiso 1 1 calc . . .
C4 C 0.6419(6) 0.8274(6) 0.3184(4) 0.073(2) Uani 1 1 d U . .
H4 H 0.6822 0.8396 0.3473 0.080 Uiso 1 1 calc . . .
C5 C 0.6700(4) 0.8094(7) 0.2624(2) 0.069(3) Uani 1 1 d . . .
C6 C 0.7635(4) 0.8107(5) 0.2460(2) 0.0559(18) Uani 1 1 d . . .
C7 C 0.8313(6) 0.8305(6) 0.2845(3) 0.0698(19) Uani 1 1 d U . .
H7 H 0.8187 0.8486 0.3218 0.080 Uiso 1 1 calc . . .
C8 C 0.9148(4) 0.8230(8) 0.2667(3) 0.083(3) Uani 1 1 d . . .
H8 H 0.9601 0.8356 0.2922 0.080 Uiso 1 1 calc . . .
C9 C 0.9336(3) 0.7972(5) 0.2118(2) 0.0457(15) Uani 1 1 d . . .
C10 C 0.8636(3) 0.7831(4) 0.1747(2) 0.0348(11) Uani 1 1 d . . .
H10 H 0.8755 0.7695 0.1365 0.080 Uiso 1 1 calc . . .
C11 C 0.3995(3) 0.8060(4) 0.3003(2) 0.0340(11) Uani 1 1 d . . .
C12 C 1.0268(3) 0.7848(4) 0.1934(2) 0.0372(12) Uani 1 1 d . . .
C13 C 0.7471(6) 0.6141(5) 0.1104(3) 0.071(2) Uani 1 1 d . . .
H13 H 0.7724 0.5720 0.0868 0.080 Uiso 1 1 calc . B 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'
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
O2 Zn1 O5 102.40(16) 3_654 .
O2 Zn1 O3 97.06(18) 3_654 6_465
O5 Zn1 O3 97.26(16) . 6_465
O2 Zn1 N1 105.52(18) 3_654 .
O5 Zn1 N1 149.57(17) . .
O3 Zn1 N1 91.12(15) 6_465 .
O2 Zn1 N2 92.89(19) 3_654 .
O5 Zn1 N2 89.77(15) . .
O3 Zn1 N2 166.28(15) 6_465 .
N1 Zn1 N2 77.07(16) . .
O1 Zn2 O1 89.3(3) 3_654 6_565
O1 Zn2 O5 89.52(15) 3_654 7
O1 Zn2 O5 95.00(15) 6_565 7
O1 Zn2 O5 95.00(15) 3_654 .
O1 Zn2 O5 89.52(15) 6_565 .
O5 Zn2 O5 173.7(2) 7 .
O1 Zn2 O4 176.80(15) 3_654 3_644
O1 Zn2 O4 90.8(2) 6_565 3_644
O5 Zn2 O4 87.28(15) 7 3_644
O5 Zn2 O4 88.20(14) . 3_644
O1 Zn2 O4 90.8(2) 3_654 6_465
O1 Zn2 O4 176.80(15) 6_565 6_465
O5 Zn2 O4 88.20(14) 7 6_465
O5 Zn2 O4 87.28(15) . 6_465
O4 Zn2 O4 89.2(3) 3_644 6_465
C11 O1 Zn2 135.4(4) . 4_465
C11 O2 Zn1 132.2(4) . 4_465
C12 O3 Zn1 122.9(3) . 6_565
C12 O4 Zn2 142.5(3) . 4_565
C13 O5 Zn1 109.9(4) . .
C13 O5 Zn2 129.7(4) . .
Zn1 O5 Zn2 112.26(16) . .
C1 N1 C5 117.9(4) . .
C1 N1 Zn1 125.1(3) . .
C5 N1 Zn1 117.0(3) . .
C10 N2 C6 118.2(4) . .
C10 N2 Zn1 127.8(3) . .
C6 N2 Zn1 114.1(3) . .
N1 C1 C2 123.7(5) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 117.6(5) . .
C3 C2 C11 121.1(5) . .
C1 C2 C11 121.3(5) . .
C2 C3 C4 120.4(7) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 119.2(7) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 121.2(6) . .
N1 C5 C6 116.4(5) . .
C4 C5 C6 122.4(6) . .
N2 C6 C7 121.0(6) . .
N2 C6 C5 115.3(5) . .
C7 C6 C5 123.6(6) . .
C8 C7 C6 119.3(7) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C9 120.6(6) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C8 C9 C10 117.4(5) . .
C8 C9 C12 120.2(5) . .
C10 C9 C12 122.4(5) . .
N2 C10 C9 123.3(5) . .
N2 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
O1 C11 O2 125.8(5) . .
O1 C11 C2 118.8(4) . .
O2 C11 C2 115.4(5) . .
O4 C12 O3 127.0(5) . .
O4 C12 C9 114.7(4) . .
O3 C12 C9 118.2(5) . .
O6 C13 O5 130.4(10) . .
O6 C13 O6' 26.2(8) . .
O5 C13 O6' 112.4(9) . .
O6 C13 H13 114.8 . .
O5 C13 H13 114.8 . .
O6' C13 H13 128.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.979(4) 3_654
Zn1 O5 2.017(3) .
Zn1 O3 2.064(4) 6_465
Zn1 N1 2.073(4) .
Zn1 N2 2.186(4) .
Zn2 O1 2.057(4) 3_654
Zn2 O1 2.057(4) 6_565
Zn2 O5 2.088(3) 7
Zn2 O5 2.088(3) .
Zn2 O4 2.092(4) 3_644
Zn2 O4 2.092(4) 6_465
O1 C11 1.239(6) .
O1 Zn2 2.057(4) 4_465
O2 C11 1.255(6) .
O2 Zn1 1.979(4) 4_465
O3 C12 1.250(6) .
O3 Zn1 2.064(4) 6_565
O4 C12 1.245(6) .
O4 Zn2 2.092(4) 4_565
O5 C13 1.237(7) .
O6 C13 1.166(14) .
O6' C13 1.444(16) .
N1 C1 1.346(6) .
N1 C5 1.349(7) .
N2 C10 1.332(6) .
N2 C6 1.340(7) .
C1 C2 1.382(7) .
C1 H1 0.9300 .
C2 C3 1.367(9) .
C2 C11 1.488(7) .
C3 C4 1.371(11) .
C3 H3 0.9300 .
C4 C5 1.395(10) .
C4 H4 0.9300 .
C5 C6 1.480(8) .
C6 C7 1.402(10) .
C7 C8 1.348(11) .
C7 H7 0.9300 .
C8 C9 1.365(8) .
C8 H8 0.9300 .
C9 C10 1.390(7) .
C9 C12 1.501(7) .
C10 H10 0.9300 .
C13 H13 0.9300 .
