#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/00/4510083.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_4510083
loop_
_publ_author_name
'Yang, Jin-Xia'
'Qin, Ye-Yan'
'Cheng, Jian-Kai'
'Yao, Yuan-Gen'
_publ_section_title
;
 Tuning Different Kinds of Entangled Networks by Varying N-Donor Ligands:
 From Self-Penetrating to Multi-interpenetrating
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1047
_journal_paper_doi               10.1021/cg401519w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(C12 H11 N2 O4 Zn), H2 O '
_chemical_formula_sum            'C24 H24 N4 O9 Zn2'
_chemical_formula_weight         643.25
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.587(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.370(5)
_cell_length_b                   12.694(4)
_cell_length_c                   12.332(4)
_cell_measurement_reflns_used    3747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.3475
_cell_volume                     2716.4(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10604
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1312.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0399
_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)+(0.0982P)²+3.7062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                2630
_reflns_number_total             3069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401519w_si_002.cif
_cod_data_source_block           Compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_cell_volume        2716.3(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H24 N4 O9 Zn2 '
_cod_database_code               4510083
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
Zn1 Zn -0.163540(19) 0.25616(2) 0.99274(3) 0.02106(17) Uani 1 1 d .
C1 C -0.20841(19) 0.1140(2) 1.1499(2) 0.0277(6) Uani 1 1 d .
C2 C -0.20128(19) 0.0318(2) 1.2372(2) 0.0307(7) Uani 1 1 d .
H2A H -0.1525 0.0151 1.2666 0.037 Uiso 1 1 calc R
C3 C -0.26142(19) -0.0175(2) 1.2738(3) 0.0301(7) Uani 1 1 d .
H3A H -0.3098 0.0005 1.2440 0.036 Uiso 1 1 calc R
C4 C -0.25758(18) -0.1003(2) 1.3598(2) 0.0256(6) Uani 1 1 d .
C5 C -0.0390(2) 0.3972(3) 0.9205(3) 0.0326(7) Uani 1 1 d .
H5A H -0.0686 0.4564 0.9341 0.039 Uiso 1 1 calc R
C6 C 0.02998(19) 0.3988(3) 0.8781(3) 0.0352(7) Uani 1 1 d .
H6A H 0.0572 0.4581 0.8576 0.042 Uiso 1 1 calc R
C7 C -0.0027(2) 0.2348(2) 0.9105(3) 0.0259(7) Uani 1 1 d .
C8 C 0.0011(2) 0.1195(3) 0.9207(4) 0.0481(10) Uani 1 1 d .
H8A H -0.0451 0.0940 0.9515 0.072 Uiso 1 1 calc R
H8B H 0.0448 0.1004 0.9671 0.072 Uiso 1 1 calc R
H8C H 0.0063 0.0887 0.8503 0.072 Uiso 1 1 calc R
C9 C 0.1269(2) 0.2609(3) 0.8318(3) 0.0363(9) Uani 1 1 d .
H9A H 0.1426 0.3083 0.7752 0.044 Uiso 1 1 calc R
H9B H 0.1203 0.1914 0.7999 0.044 Uiso 1 1 calc R
C10 C 0.1902(2) 0.2562(2) 0.9206(3) 0.0283(7) Uani 1 1 d .
C11 C 0.2647(2) 0.2405(3) 0.8922(3) 0.0318(8) Uani 1 1 d .
H11A H 0.2752 0.2339 0.8192 0.038 Uiso 1 1 calc R
C12 C 0.3248(2) 0.2341(3) 0.9700(3) 0.0350(8) Uani 1 1 d .
H12A H 0.3750 0.2233 0.9490 0.042 Uiso 1 1 calc R
N1 N -0.05998(14) 0.2956(2) 0.94100(19) 0.0243(5) Uani 1 1 d .
N2 N 0.05313(14) 0.2963(2) 0.8705(2) 0.0282(6) Uani 1 1 d .
O1 O -0.14623(14) 0.14902(18) 1.11523(19) 0.0354(6) Uani 1 1 d .
O1W O 0.5000 0.3997(9) 0.7500 0.259(7) Uani 1 2 d SD
H1WA H 0.4783 0.3576 0.7926 0.310 Uiso 1 1 d RD
O2 O -0.27409(14) 0.14295(18) 1.11791(18) 0.0340(5) Uani 1 1 d .
O3 O -0.19235(14) -0.13553(17) 1.38971(18) 0.0324(5) Uani 1 1 d .
O4 O -0.32130(14) -0.12979(19) 1.39381(19) 0.0349(5) 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
N1 Zn1 O3 100.87(10) . 6
N1 Zn1 O4 100.78(10) . 4_457
O3 Zn1 O4 157.80(10) 6 4_457
N1 Zn1 O1 107.34(10) . .
O3 Zn1 O1 89.12(10) 6 .
O4 Zn1 O1 89.12(11) 4_457 .
N1 Zn1 O2 94.81(10) . 7_457
O3 Zn1 O2 87.07(10) 6 7_457
O4 Zn1 O2 86.27(10) 4_457 7_457
O1 Zn1 O2 157.85(10) . 7_457
N1 Zn1 Zn1 160.58(7) . 7_457
O3 Zn1 Zn1 77.36(7) 6 7_457
O4 Zn1 Zn1 80.59(7) 4_457 7_457
O1 Zn1 Zn1 92.02(7) . 7_457
O2 Zn1 Zn1 65.86(7) 7_457 7_457
O2 C1 O1 125.1(3) . .
O2 C1 C2 118.5(3) . .
O1 C1 C2 116.4(3) . .
C3 C2 C1 122.4(3) . .
C3 C2 H2A 118.8 . .
C1 C2 H2A 118.8 . .
C2 C3 C4 124.6(3) . .
C2 C3 H3A 117.7 . .
C4 C3 H3A 117.7 . .
O3 C4 O4 126.2(3) . .
O3 C4 C3 118.0(3) . .
O4 C4 C3 115.8(3) . .
C6 C5 N1 109.8(3) . .
C6 C5 H5A 125.1 . .
N1 C5 H5A 125.1 . .
C5 C6 N2 106.6(3) . .
C5 C6 H6A 126.7 . .
N2 C6 H6A 126.7 . .
N1 C7 N2 109.1(3) . .
N1 C7 C8 125.9(3) . .
N2 C7 C8 125.0(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 C10 113.2(3) . .
N2 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
N2 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.8 . .
C11 C10 C12 118.8(3) . 7_557
C11 C10 C9 118.9(3) . .
C12 C10 C9 122.3(3) 7_557 .
C10 C11 C12 121.5(3) . .
C10 C11 H11A 119.3 . .
C12 C11 H11A 119.3 . .
C11 C12 C10 119.8(3) . 7_557
C11 C12 H12A 120.1 . .
C10 C12 H12A 120.1 7_557 .
C7 N1 C5 106.7(3) . .
C7 N1 Zn1 129.9(2) . .
C5 N1 Zn1 123.1(2) . .
C7 N2 C6 107.8(3) . .
C7 N2 C9 126.5(3) . .
C6 N2 C9 125.6(3) . .
C1 O1 Zn1 112.7(2) . .
C1 O2 Zn1 144.3(2) . 7_457
C4 O3 Zn1 130.0(2) . 6_556
C4 O4 Zn1 125.6(2) . 4_447
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.999(2) .
Zn1 O3 2.038(2) 6
Zn1 O4 2.039(2) 4_457
Zn1 O1 2.045(2) .
Zn1 O2 2.131(2) 7_457
Zn1 Zn1 3.0211(11) 7_457
C1 O2 1.246(4) .
C1 O1 1.261(4) .
C1 C2 1.500(4) .
C2 C3 1.315(5) .
C2 H2A 0.9300 .
C3 C4 1.493(4) .
C3 H3A 0.9300 .
C4 O3 1.258(4) .
C4 O4 1.258(4) .
C5 C6 1.329(5) .
C5 N1 1.367(4) .
C5 H5A 0.9300 .
C6 N2 1.366(4) .
C6 H6A 0.9300 .
C7 N1 1.327(4) .
C7 N2 1.354(4) .
C7 C8 1.471(5) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N2 1.459(4) .
C9 C10 1.518(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.370(5) .
C10 C12 1.392(5) 7_557
C11 C12 1.388(5) .
C11 H11A 0.9300 .
C12 C10 1.392(5) 7_557
C12 H12A 0.9300 .
O1W H1WA 0.8499 .
O2 Zn1 2.131(2) 7_457
O3 Zn1 2.038(2) 6_556
O4 Zn1 2.039(2) 4_447
