#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:09:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179559 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/28/4502888.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_4502888
loop_
_publ_author_name
'Gao, Qian'
'Xie, Ya-Bo'
'Li, Jian-Rong'
'Yuan, Da-Qiang'
'Yakovenko, Audrey A.'
'Sun, Ji-Hong'
'Zhou, Hong-Cai'
_publ_section_title
;
 Tuning the Formations of Metal--Organic Frameworks by Modification of
 Ratio of Reactant, Acidity of Reaction System, and Use of a Secondary
 Ligand
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              281
_journal_paper_doi               10.1021/cg201059d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C21 H12 N O5 Zn'
_chemical_formula_weight         423.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_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            8
_cell_length_a                   15.439(7)
_cell_length_b                   15.439(7)
_cell_length_c                   28.034(13)
_cell_measurement_temperature    110(2)
_cell_volume                     6682(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40128
_diffrn_reflns_theta_full        29.53
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.8640
_exptl_absorpt_correction_T_min  0.8640
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0614
_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)+(0.1593P)²+10.1749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2529
_reflns_number_gt                1751
_reflns_number_total             2451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201059d_si_001.cif
_cod_data_source_block           PCN-132'
_cod_original_cell_volume        6683(5)
_cod_database_code               4502888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, 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
Zn1 Zn 0.0000 0.0000 0.19783(2) 0.0254(3) Uani 1 4 d S
O1 O 0.07671(15) -0.10508(14) 0.21177(8) 0.0383(5) Uani 1 1 d .
N2 N 0.0000 0.0000 0.1257(2) 0.0363(12) Uani 1 4 d S
C3 C 0.26539(19) -0.16897(18) 0.22846(12) 0.0411(7) Uani 1 1 d .
C4 C 0.2844(3) -0.0868(2) 0.20649(18) 0.0695(13) Uani 1 1 d .
H4 H 0.2418 -0.0424 0.2063 0.083 Uiso 1 1 calc R
C2 C 0.18601(18) -0.18601(18) 0.2500 0.0327(8) Uani 1 2 d S
C1 C 0.11674(17) -0.11674(17) 0.2500 0.0316(8) Uani 1 2 d S
C5 C 0.3622(3) -0.0725(3) 0.1862(3) 0.111(2) Uani 1 1 d .
H5 H 0.3737 -0.0182 0.1717 0.133 Uiso 1 1 calc R
C8 C 0.0000 0.0000 0.0269(2) 0.0487(18) Uani 1 4 d S
C7 C 0.0463(13) -0.0559(12) 0.0513(2) 0.126(10) Uani 0.50 1 d P
H7A H 0.0832 -0.0968 0.0354 0.151 Uiso 0.50 1 d PR
C6 C 0.0426(14) -0.0523(12) 0.1009(3) 0.126(7) Uani 0.50 1 d P
H6A H 0.0744 -0.0956 0.1182 0.151 Uiso 0.50 1 d PR
O2 O 0.3041(15) 0.1959(15) 0.1074(14) 0.290(15) Uiso 0.50 2 d SP
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
N2 Zn1 O1 101.01(7) . 2
N2 Zn1 O1 101.01(7) . .
O1 Zn1 O1 87.91(3) 2 .
N2 Zn1 O1 101.01(7) . 3
O1 Zn1 O1 87.91(3) 2 3
O1 Zn1 O1 157.97(14) . 3
N2 Zn1 O1 101.01(7) . 4
O1 Zn1 O1 157.97(14) 2 4
O1 Zn1 O1 87.91(3) . 4
O1 Zn1 O1 87.91(3) 3 4
N2 Zn1 Zn1 180.0 . 5
O1 Zn1 Zn1 78.99(7) 2 5
O1 Zn1 Zn1 78.99(7) . 5
O1 Zn1 Zn1 78.99(7) 3 5
O1 Zn1 Zn1 78.99(7) 4 5
C1 O1 Zn1 124.3(2) . .
C6 N2 C6 72.1(4) 2 .
C6 N2 C6 112.6(9) 2 4
C6 N2 C6 72.1(4) . 4
C6 N2 C6 72.1(4) 2 3
C6 N2 C6 112.6(9) . 3
C6 N2 C6 72.1(4) 4 3
C6 N2 Zn1 123.7(5) 2 .
C6 N2 Zn1 123.7(5) . .
C6 N2 Zn1 123.7(5) 4 .
C6 N2 Zn1 123.7(5) 3 .
C2 C3 C3 119.28(18) . 32_545
C2 C3 C4 122.1(3) . .
C3 C3 C4 118.62(19) 32_545 .
C5 C4 C3 120.4(3) . .
C3 C2 C3 121.4(4) 8 .
C3 C2 C1 119.28(18) 8 .
C3 C2 C1 119.28(18) . .
O1 C1 O1 126.3(4) . 8
O1 C1 C2 116.84(19) . .
O1 C1 C2 116.84(19) 8 .
C4 C5 C5 121.0(2) . 32_545
C7 C8 C7 74.3(4) 2 3
C7 C8 C7 74.3(4) 2 .
C7 C8 C7 117.3(9) 3 .
C7 C8 C7 117.3(9) 2 4
C7 C8 C7 74.3(4) 3 4
C7 C8 C7 74.3(4) . 4
C7 C8 C8 121.4(5) 2 17
C7 C8 C8 121.4(5) 3 17
C7 C8 C8 121.4(5) . 17
C7 C8 C8 121.4(5) 4 17
C8 C7 C6 118.1(10) . .
C8 C7 C7 52.9(2) . 4
C6 C7 C7 87.4(11) . 4
C8 C7 C7 52.9(2) . 2
C6 C7 C7 88.0(11) . 2
C7 C7 C7 90.002(1) 4 2
N2 C6 C7 126.9(9) . .
N2 C6 C6 54.0(2) . 2
C7 C6 C6 92.0(12) . 2
N2 C6 C6 54.0(2) . 4
C7 C6 C6 92.6(12) . 4
C6 C6 C6 89.999(2) 2 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.022(6) .
Zn1 O1 2.046(2) 2
Zn1 O1 2.046(2) .
Zn1 O1 2.046(2) 3
Zn1 O1 2.046(2) 4
Zn1 Zn1 2.9252(17) 5
O1 C1 1.250(3) .
N2 C6 1.252(10) 2
N2 C6 1.252(10) .
N2 C6 1.252(10) 4
N2 C6 1.252(10) 3
C3 C2 1.391(3) .
C3 C3 1.433(5) 32_545
C3 C4 1.441(4) .
C4 C5 1.347(6) .
C2 C3 1.391(3) 8
C2 C1 1.512(5) .
C1 O1 1.250(3) 8
C5 C5 1.426(9) 32_545
C8 C7 1.313(12) 2
C8 C7 1.313(12) 3
C8 C7 1.313(12) .
C8 C7 1.313(12) 4
C8 C8 1.507(14) 17
C7 C6 1.395(10) .
C7 C7 1.585(19) 4
C7 C7 1.585(19) 2
C6 C6 1.473(14) 2
C6 C6 1.473(14) 4
