#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:13:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216439.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_7216439
loop_
_publ_author_name
'Lee, Nam Hee'
'Lee, Dong Woo'
'Yeo, Hakmin'
'Kwak, Kyungwon'
'Chun, Hyang Sook'
'Ok, Kang Min'
_publ_section_title
;
 A molecular porous zirconium--organic material exhibiting highly
 selective CO2 adsorption, high thermal stability, reversible hydration,
 facile ligand exchange and exclusive dimerization of phenylacetylene
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5619
_journal_paper_doi               10.1039/c4ce00253a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C14 H12.6 N2 O11.3 Zr'
_chemical_formula_weight         477.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.526(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7011(7)
_cell_length_b                   12.1758(3)
_cell_length_c                   14.3519(6)
_cell_measurement_temperature    173.0(2)
_cell_volume                     3990.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27544
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1904.6
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.129
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.454
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.548
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0616P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                2661
_reflns_number_total             3516
_reflns_threshold_expression     >2sĬ)
_cod_data_source_file            c4ce00253a2.cif
_cod_data_source_block           Zr[(PDC)2(H2O)2](H2O)1.3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/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      'C 2/c'
_cod_database_code               7216439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zr1 Zr 0.15408(2) 0.13398(4) 0.21232(4) 0.0161(2) Uani 1 1 d .
OW1 O 0.24877(18) 0.1381(3) 0.2693(3) 0.0252(10) Uani 1 1 d D
H100 H 0.2619 0.0756 0.2705 0.038 Uiso 1 1 calc RD
H101 H 0.273(3) 0.190(4) 0.279(5) 0.06(3) Uiso 1 1 d D
OW2 O 0.1562(2) 0.1020(4) 0.0635(3) 0.0277(11) Uani 1 1 d D
H200 H 0.159(3) 0.0321(18) 0.0550(13) 0.041 Uiso 1 1 calc RD
H201 H 0.157(4) 0.151(6) 0.019(5) 0.10(4) Uiso 1 1 d D
O3 O 0.18704(17) -0.0367(3) 0.2209(3) 0.0210(10) Uani 1 1 d .
O4 O 0.17145(19) -0.2171(3) 0.2306(3) 0.0324(11) Uani 1 1 d .
O5 O 0.07097(17) 0.2132(3) 0.1711(3) 0.0244(10) Uani 1 1 d .
O6 O -0.02667(19) 0.2138(4) 0.1212(3) 0.0405(13) Uani 1 1 d .
O7 O 0.17644(17) 0.2883(3) 0.1516(3) 0.0209(10) Uani 1 1 d .
O8 O 0.18538(19) 0.4696(3) 0.1551(3) 0.0276(11) Uani 1 1 d .
O9 O 0.14606(17) 0.0780(3) 0.3515(3) 0.0209(10) Uani 1 1 d .
O10 O 0.15366(19) 0.1033(3) 0.5083(3) 0.0283(11) Uani 1 1 d .
N1 N 0.0790(2) 0.0076(4) 0.1686(3) 0.0197(12) Uani 1 1 d .
N2 N 0.1678(2) 0.2746(4) 0.3232(3) 0.0178(11) Uani 1 1 d .
C1 C 0.0909(3) -0.0998(5) 0.1738(4) 0.0191(14) Uani 1 1 d .
C2 C 0.0463(3) -0.1753(5) 0.1479(5) 0.0295(16) Uani 1 1 d .
H2 H 0.0546 -0.25 0.1519 0.035 Uiso 1 1 calc R
C3 C -0.0107(3) -0.1400(5) 0.1160(5) 0.0341(17) Uani 1 1 d .
H3 H -0.0411 -0.1903 0.0965 0.041 Uiso 1 1 calc R
C4 C -0.0221(3) -0.0291(5) 0.1133(5) 0.0311(16) Uani 1 1 d .
H4 H -0.0605 -0.0038 0.0933 0.037 Uiso 1 1 calc R
C5 C 0.0235(3) 0.0438(5) 0.1404(4) 0.0251(15) Uani 1 1 d .
C6 C 0.1541(3) -0.1206(5) 0.2096(4) 0.0217(15) Uani 1 1 d .
C7 C 0.0199(3) 0.1670(5) 0.1431(4) 0.0248(15) Uani 1 1 d .
C8 C 0.1789(3) 0.3758(5) 0.2968(4) 0.0201(14) Uani 1 1 d .
C9 C 0.1881(3) 0.4618(5) 0.3606(5) 0.0367(18) Uani 1 1 d .
H9 H 0.1959 0.5318 0.3413 0.044 Uiso 1 1 calc R
C10 C 0.1855(4) 0.4421(6) 0.4564(5) 0.044(2) Uani 1 1 d .
H10 H 0.1914 0.4987 0.5014 0.053 Uiso 1 1 calc R
C11 C 0.1740(3) 0.3356(5) 0.4814(5) 0.0350(18) Uani 1 1 d .
H11 H 0.1722 0.3199 0.544 0.042 Uiso 1 1 calc R
C12 C 0.1653(3) 0.2539(5) 0.4131(4) 0.0206(14) Uani 1 1 d .
C13 C 0.1806(3) 0.3811(5) 0.1932(4) 0.0189(14) Uani 1 1 d .
C14 C 0.1538(3) 0.1361(5) 0.4273(4) 0.0184(14) Uani 1 1 d .
OW3 O -0.0785(6) -0.3828(8) 0.0446(7) 0.084(3) Uani 0.547(8) 1 d P
OW4 O 0.1888(4) 0.2385(6) -0.0573(5) 0.084(3) Uani 0.712(9) 1 d P
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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
O5 Zr1 O9 95.50(15)
O5 Zr1 OW1 151.52(15)
O9 Zr1 OW1 89.84(15)
O5 Zr1 OW2 94.04(16)
O9 Zr1 OW2 151.16(17)
OW1 Zr1 OW2 94.60(17)
O5 Zr1 O7 78.81(15)
O9 Zr1 O7 136.52(14)
OW1 Zr1 O7 78.15(15)
OW2 Zr1 O7 72.11(15)
O5 Zr1 O3 136.66(15)
O9 Zr1 O3 76.72(15)
OW1 Zr1 O3 71.78(14)
OW2 Zr1 O3 77.68(16)
O7 Zr1 O3 134.98(15)
O5 Zr1 N2 78.70(16)
O9 Zr1 N2 68.10(15)
OW1 Zr1 N2 77.44(16)
OW2 Zr1 N2 140.63(17)
O7 Zr1 N2 68.52(15)
O3 Zr1 N2 132.72(15)
O5 Zr1 N1 68.76(16)
O9 Zr1 N1 77.85(15)
OW1 Zr1 N1 139.55(16)
OW2 Zr1 N1 80.41(16)
O7 Zr1 N1 135.46(15)
O3 Zr1 N1 67.93(15)
N2 Zr1 N1 129.75(16)
C6 O3 Zr1 123.5(4)
C7 O5 Zr1 127.4(4)
C13 O7 Zr1 124.8(4)
C14 O9 Zr1 126.0(4)
C1 N1 C5 120.9(5)
C1 N1 Zr1 120.1(4)
C5 N1 Zr1 119.0(4)
C12 N2 C8 120.8(5)
C12 N2 Zr1 119.7(4)
C8 N2 Zr1 119.5(4)
N1 C1 C2 120.2(6)
N1 C1 C6 111.6(5)
C2 C1 C6 128.2(6)
C1 C2 C3 119.8(6)
C2 C3 C4 119.1(6)
C5 C4 C3 119.5(6)
N1 C5 C4 120.5(6)
N1 C5 C7 112.1(5)
C4 C5 C7 127.4(6)
O4 C6 O3 124.8(6)
O4 C6 C1 118.9(5)
O3 C6 C1 116.2(5)
O6 C7 O5 126.1(6)
O6 C7 C5 121.2(6)
O5 C7 C5 112.8(5)
N2 C8 C9 121.6(6)
N2 C8 C13 112.4(5)
C9 C8 C13 126.0(5)
C8 C9 C10 118.7(6)
C11 C10 C9 118.2(6)
C12 C11 C10 119.5(6)
N2 C12 C11 121.2(6)
N2 C12 C14 111.9(5)
C11 C12 C14 126.8(5)
O8 C13 O7 125.2(5)
O8 C13 C8 120.7(5)
O7 C13 C8 114.1(5)
O10 C14 O9 126.4(5)
O10 C14 C12 119.4(5)
O9 C14 C12 114.2(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zr1 O5 2.130(4)
Zr1 O9 2.166(4)
Zr1 OW1 2.174(4)
Zr1 OW2 2.184(4)
Zr1 O7 2.195(4)
Zr1 O3 2.212(4)
Zr1 N2 2.301(4)
Zr1 N1 2.309(5)
O3 C6 1.270(7)
O4 C6 1.254(7)
O5 C7 1.296(7)
O6 C7 1.208(7)
O7 C13 1.270(6)
O8 C13 1.227(6)
O9 C14 1.270(7)
O10 C14 1.229(7)
N1 C1 1.337(7)
N1 C5 1.343(7)
N2 C12 1.330(7)
N2 C8 1.337(7)
C1 C2 1.374(8)
C1 C6 1.469(8)
C2 C3 1.372(9)
C3 C4 1.376(8)
C4 C5 1.372(9)
C5 C7 1.504(9)
C8 C9 1.369(8)
C8 C13 1.500(8)
C9 C10 1.412(9)
C10 C11 1.392(9)
C11 C12 1.373(8)
C12 C14 1.484(8)
