#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/29/7052991.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_7052991
loop_
_publ_author_name
'Lou, Benyong'
'He, Fengdan'
_publ_section_title
;
 Coordination polymers as potential solid forms of drugs: three zinc(ii)
 coordination polymers of theophylline with biocompatible organic acids
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              309
_journal_paper_doi               10.1039/c2nj40625j
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C16 H18 N8 O7 Zn2'
_chemical_formula_sum            'C16 H18 N8 O7 Zn2'
_chemical_formula_weight         565.12
_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                 106.755(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.083(2)
_cell_length_b                   11.2862(9)
_cell_length_c                   11.2092(15)
_cell_measurement_reflns_used    2561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4431
_cell_measurement_theta_min      2.6534
_cell_volume                     2069.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  CCD
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7664
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+9.9315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                1874
_reflns_number_total             2311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40625j.txt
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052991
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 0.39818(2) 0.44123(4) 0.19188(4) 0.02540(16) Uani 1 1 d .
O1 O 0.19816(19) 0.5599(3) 0.1143(3) 0.0412(7) Uani 1 1 d .
O2 O 0.10074(18) 0.7720(3) -0.2464(3) 0.0443(8) Uani 1 1 d .
O3 O 0.4380(2) 0.2756(3) 0.1826(3) 0.0433(8) Uani 1 1 d .
N1 N 0.34200(18) 0.4906(3) 0.0183(3) 0.0248(6) Uani 1 1 d .
N2 N 0.34578(18) 0.5547(3) -0.1710(3) 0.0251(6) Uani 1 1 d .
N3 N 0.2193(2) 0.6712(3) -0.2234(3) 0.0310(7) Uani 1 1 d .
N4 N 0.14846(19) 0.6600(3) -0.0702(3) 0.0297(7) Uani 1 1 d .
C1 C 0.3817(2) 0.4896(3) -0.0677(3) 0.0257(7) Uani 1 1 d .
H1 H 0.4311 0.4470 -0.0577 0.031 Uiso 1 1 calc R
C2 C 0.2771(2) 0.5970(3) -0.1481(3) 0.0249(7) Uani 1 1 d .
C3 C 0.2736(2) 0.5609(3) -0.0341(3) 0.0228(7) Uani 1 1 d .
C4 C 0.2068(2) 0.5890(4) 0.0140(4) 0.0280(8) Uani 1 1 d .
C5 C 0.1535(2) 0.7041(4) -0.1834(4) 0.0301(8) Uani 1 1 d .
C6 C 0.0759(3) 0.6937(4) -0.0324(4) 0.0413(10) Uani 1 1 d .
H6A H 0.0283 0.6979 -0.1062 0.062 Uiso 1 1 calc R
H6B H 0.0850 0.7712 0.0086 0.062 Uiso 1 1 calc R
H6C H 0.0661 0.6343 0.0255 0.062 Uiso 1 1 calc R
C7 C 0.2283(3) 0.7212(5) -0.3391(4) 0.0428(11) Uani 1 1 d .
H7A H 0.1749 0.7480 -0.3915 0.064 Uiso 1 1 calc R
H7B H 0.2500 0.6606 -0.3836 0.064 Uiso 1 1 calc R
H7C H 0.2660 0.7886 -0.3197 0.064 Uiso 1 1 calc R
C8 C 0.5000 0.2242(5) 0.2500 0.0343(13) Uani 1 2 d S
C9 C 0.5000 0.0905(6) 0.2500 0.074(3) Uani 1 2 d S
H9A H 0.4541 0.0616 0.1818 0.111 Uiso 0.50 1 calc PR
H9B H 0.4945 0.0616 0.3296 0.111 Uiso 0.50 1 calc PR
H9C H 0.5514 0.0616 0.2385 0.111 Uiso 0.50 1 calc PR
O4 O 0.5000 0.5225(3) 0.2500 0.0306(8) Uani 1 2 d S
H4 H 0.5000 0.6018 0.2500 0.05(2) Uiso 1 2 d SR
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
O4 Zn1 N1 109.61(10) . .
O4 Zn1 N2 107.11(9) . 6_566
N1 Zn1 N2 123.56(12) . 6_566
O4 Zn1 O3 100.19(14) . .
N1 Zn1 O3 106.63(13) . .
N2 Zn1 O3 107.26(13) 6_566 .
C8 O3 Zn1 130.0(3) . .
C1 N1 C3 103.9(3) . .
C1 N1 Zn1 120.4(2) . .
C3 N1 Zn1 133.0(2) . .
C2 N2 C1 103.3(3) . .
C2 N2 Zn1 138.1(3) . 6_565
C1 N2 Zn1 118.6(2) . 6_565
C5 N3 C2 118.1(3) . .
C5 N3 C7 119.3(3) . .
C2 N3 C7 122.5(3) . .
C5 N4 C4 126.7(3) . .
C5 N4 C6 116.7(3) . .
C4 N4 C6 116.5(3) . .
N1 C1 N2 114.5(3) . .
N1 C1 H1 122.7 . .
N2 C1 H1 122.7 . .
N2 C2 C3 110.3(3) . .
N2 C2 N3 126.9(3) . .
C3 C2 N3 122.7(3) . .
C2 C3 N1 107.9(3) . .
C2 C3 C4 122.9(3) . .
N1 C3 C4 129.1(3) . .
O1 C4 N4 121.3(3) . .
O1 C4 C3 127.5(4) . .
N4 C4 C3 111.2(3) . .
O2 C5 N3 120.7(4) . .
O2 C5 N4 121.1(4) . .
N3 C5 N4 118.2(3) . .
N4 C6 H6A 109.5 . .
N4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 H7A 109.5 . .
N3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O3 C8 O3 124.8(5) 2_655 .
O3 C8 C9 117.6(3) 2_655 .
O3 C8 C9 117.6(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Zn1 O4 Zn1 122.5(2) . 2_655
Zn1 O4 H4 118.7 . .
Zn1 O4 H4 118.7 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.9073(19) .
Zn1 N1 1.985(3) .
Zn1 N2 1.989(3) 6_566
Zn1 O3 2.002(3) .
O1 C4 1.220(5) .
O2 C5 1.237(5) .
O3 C8 1.253(4) .
N1 C1 1.328(4) .
N1 C3 1.395(4) .
N2 C2 1.359(4) .
N2 C1 1.360(5) .
N2 Zn1 1.989(3) 6_565
N3 C5 1.376(5) .
N3 C2 1.381(5) .
N3 C7 1.462(5) .
N4 C5 1.389(5) .
N4 C4 1.409(5) .
N4 C6 1.470(5) .
C1 H1 0.9500 .
C2 C3 1.359(5) .
C3 C4 1.430(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 O3 1.253(4) 2_655
C8 C9 1.509(9) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O4 Zn1 1.9073(19) 2_655
O4 H4 0.8945 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O2 0.89 2.23 2.881(4) 129.8 7_565
O4 H4 O2 0.89 2.23 2.881(4) 129.8 8_566
