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#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112148.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_7112148
loop_
_publ_author_name
'In-Hyeok Park'
'Anjana Chanthapally'
'Hyeong-Hwan Lee'
'Hong Sheng Quah'
'Shim Sung Lee'
'Jagadese J. Vittal'
_publ_section_title
;
 Solid-State Conversion of a MOF to a Metal-Organo Polymeric Framework
 (MOPF) via [2+2] Cycloaddition Reaction
;
_journal_name_full               Chem.Commun.
_journal_page_first              3665
_journal_paper_doi               10.1039/C4CC00228H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C15 H11 N O4 Zn'
_chemical_formula_weight         334.62
_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                 110.6840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.84140(10)
_cell_length_b                   21.8416(4)
_cell_length_c                   9.4560(2)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.48
_cell_volume                     1321.91(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21774
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.8348
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Shelcrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0316
_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)+(0.0324P)²+1.9874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2424
_reflns_number_total             2607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00228h.txt
_cod_data_source_block           formate1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7112148
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
Zn1 Zn 0.31756(4) 0.257549(12) 0.54732(3) 0.01940(11) Uani 1 1 d .
O1 O 0.4554(3) 0.33380(8) 0.5314(2) 0.0323(4) Uani 1 1 d .
O2 O 0.1497(3) 0.37457(9) 0.5132(2) 0.0369(5) Uani 1 1 d .
N1 N 0.5122(3) 0.19437(9) 0.5117(2) 0.0212(4) Uani 1 1 d .
C1 C 0.4760(4) 0.16552(11) 0.3792(3) 0.0221(5) Uani 1 1 d .
H1 H 0.3439 0.1709 0.3012 0.027 Uiso 1 1 calc R
C2 C 0.6216(4) 0.12858(11) 0.3512(3) 0.0224(5) Uani 1 1 d .
H2 H 0.5892 0.1094 0.2554 0.027 Uiso 1 1 calc R
C3 C 0.8168(4) 0.11924(11) 0.4635(3) 0.0208(5) Uani 1 1 d .
C4 C 0.8513(4) 0.14821(12) 0.6026(3) 0.0242(5) Uani 1 1 d .
H4 H 0.9797 0.1424 0.6839 0.029 Uiso 1 1 calc R
C5 C 0.7003(4) 0.18482(12) 0.6211(3) 0.0251(5) Uani 1 1 d .
H5 H 0.7289 0.2046 0.7157 0.030 Uiso 1 1 calc R
C6 C 0.9750(4) 0.08191(12) 0.4353(3) 0.0237(5) Uani 1 1 d .
H6 H 0.9382 0.0625 0.3396 0.028 Uiso 1 1 calc R
C7 C 1.1677(4) 0.07286(11) 0.5336(3) 0.0248(5) Uani 1 1 d .
H7 H 1.2024 0.0934 0.6279 0.030 Uiso 1 1 calc R
C8 C 1.3336(4) 0.03467(11) 0.5132(3) 0.0206(5) Uani 1 1 d .
C9 C 1.3125(4) 0.00385(11) 0.3790(3) 0.0215(5) Uani 1 1 d .
H9 H 1.1843 0.0061 0.2958 0.026 Uiso 1 1 calc R
C10 C 1.5248(4) 0.02971(11) 0.6339(3) 0.0214(5) Uani 1 1 d .
H10 H 1.5421 0.0500 0.7264 0.026 Uiso 1 1 calc R
C11 C 0.3317(4) 0.37936(11) 0.5181(3) 0.0253(6) Uani 1 1 d .
C12 C 0.4211(4) 0.44163(11) 0.5087(3) 0.0201(5) Uani 1 1 d .
C13 C 0.3126(4) 0.49364(12) 0.5228(3) 0.0218(5) Uani 1 1 d .
H13A H 0.1840 0.4893 0.5391 0.026 Uiso 1 1 calc R
C14 C 0.6109(4) 0.44816(11) 0.4865(3) 0.0219(5) Uani 1 1 d .
H14 H 0.6876 0.4130 0.4777 0.026 Uiso 1 1 calc R
O3 O -0.2583(3) 0.26612(8) 0.2222(2) 0.0255(4) Uani 1 1 d .
O4 O 0.0648(3) 0.24254(8) 0.3670(2) 0.0228(4) Uani 1 1 d .
C15 C -0.1145(4) 0.26304(11) 0.3479(3) 0.0224(5) Uani 1 1 d .
H15 H -0.1422 0.2770 0.4341 0.027 Uiso 1 1 calc R
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 Zn1 O3 124.65(8) . 4_666
O1 Zn1 O4 112.00(8) . .
O3 Zn1 O4 105.68(8) 4_666 .
O1 Zn1 N1 101.83(8) . .
O3 Zn1 N1 110.15(8) 4_666 .
O4 Zn1 N1 99.76(8) . .
C11 O1 Zn1 110.52(17) . .
C1 N1 C5 116.9(2) . .
C1 N1 Zn1 123.92(17) . .
C5 N1 Zn1 118.79(17) . .
N1 C1 C2 123.0(2) . .
C1 C2 C3 120.1(2) . .
C2 C3 C4 116.5(2) . .
C2 C3 C6 121.1(2) . .
C4 C3 C6 122.4(2) . .
C5 C4 C3 120.0(2) . .
N1 C5 C4 123.4(2) . .
C7 C6 C3 125.0(2) . .
C6 C7 C8 127.6(2) . .
C9 C8 C10 117.9(2) . .
C9 C8 C7 123.6(2) . .
C10 C8 C7 118.4(2) . .
C10 C9 C8 120.7(2) 3_856 .
C9 C10 C8 121.4(2) 3_856 .
O2 C11 O1 124.0(2) . .
O2 C11 C12 120.0(2) . .
O1 C11 C12 116.0(2) . .
C13 C12 C14 119.2(2) . .
C13 C12 C11 119.4(2) . .
C14 C12 C11 121.4(2) . .
C14 C13 C12 121.1(2) 3_666 .
C13 C14 C12 119.7(2) 3_666 .
C15 O3 Zn1 115.65(17) . 4_565
C15 O4 Zn1 125.16(16) . .
O3 C15 O4 123.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9456(18) .
Zn1 O3 1.9690(18) 4_666
Zn1 O4 1.9804(18) .
Zn1 N1 2.027(2) .
O1 C11 1.283(3) .
O2 C11 1.234(3) .
N1 C1 1.345(3) .
N1 C5 1.352(3) .
C1 C2 1.378(3) .
C2 C3 1.397(3) .
C3 C4 1.402(4) .
C3 C6 1.453(3) .
C4 C5 1.365(4) .
C6 C7 1.333(4) .
C7 C8 1.475(3) .
C8 C9 1.398(3) .
C8 C10 1.404(3) .
C9 C10 1.373(3) 3_856
C10 C9 1.373(3) 3_856
C11 C12 1.507(3) .
C12 C13 1.389(4) .
C12 C14 1.394(3) .
C13 C14 1.389(3) 3_666
C14 C13 1.389(3) 3_666
O3 C15 1.249(3) .
O3 Zn1 1.9690(18) 4_565
O4 C15 1.257(3) .
