#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/29/7052992.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_7052992
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         'C21 H20 N8 O7 Zn2'
_chemical_formula_sum            'C21 H20 N8 O7 Zn2'
_chemical_formula_weight         627.19
_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                 103.331(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.023(2)
_cell_length_b                   13.4229(16)
_cell_length_c                   11.4932(19)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4817
_cell_measurement_theta_min      2.6129
_cell_volume                     2405.3(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9148
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8622
_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    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0386
_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)+(0.0267P)²+4.1269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                2383
_reflns_number_total             2752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40625j.txt
_cod_data_source_block           II
_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               7052992
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 0.395718(19) 0.01218(2) 0.19036(2) 0.02531(11) Uani 1 1 d .
O1 O 0.44440(13) 0.14779(15) 0.17082(17) 0.0381(5) Uani 1 1 d .
O2 O 0.5000 -0.06047(19) 0.2500 0.0314(6) Uani 1 2 d S
O3 O 0.20763(14) 0.12004(18) 0.62677(18) 0.0471(6) Uani 1 1 d .
O4 O 0.10377(13) 0.25518(17) 0.2556(2) 0.0460(6) Uani 1 1 d .
N1 N 0.33818(14) 0.03224(18) 0.32532(18) 0.0288(5) Uani 1 1 d .
N2 N 0.33944(14) 0.01372(17) 0.52101(19) 0.0260(5) Uani 1 1 d .
N3 N 0.21670(14) 0.14927(18) 0.2755(2) 0.0313(5) Uani 1 1 d .
N4 N 0.15380(14) 0.18411(17) 0.4383(2) 0.0291(5) Uani 1 1 d .
C1 C 0.37549(17) -0.0107(2) 0.4318(2) 0.0282(6) Uani 1 1 d .
H1 H 0.4233 -0.0543 0.4415 0.034 Uiso 1 1 calc R
C2 C 0.27413(16) 0.0882(2) 0.3512(2) 0.0253(5) Uani 1 1 d .
C3 C 0.27343(16) 0.0776(2) 0.4689(2) 0.0243(5) Uani 1 1 d .
C4 C 0.21248(17) 0.1263(2) 0.5221(2) 0.0294(6) Uani 1 1 d .
C5 C 0.15564(17) 0.2000(2) 0.3194(3) 0.0312(6) Uani 1 1 d .
C6 C 0.08222(19) 0.2300(2) 0.4797(3) 0.0415(8) Uani 1 1 d .
H6A H 0.0864 0.3027 0.4757 0.062 Uiso 1 1 calc R
H6B H 0.0850 0.2098 0.5624 0.062 Uiso 1 1 calc R
H6C H 0.0277 0.2080 0.4285 0.062 Uiso 1 1 calc R
H2 H 0.5000 -0.1256 0.2500 0.050 Uiso 1 2 d SR
C7 C 0.2211(2) 0.1646(3) 0.1514(3) 0.0613(11) Uani 1 1 d .
H7A H 0.1787 0.2147 0.1146 0.092 Uiso 1 1 calc R
H7B H 0.2088 0.1017 0.1074 0.092 Uiso 1 1 calc R
H7C H 0.2786 0.1876 0.1486 0.092 Uiso 1 1 calc R
C8 C 0.5000 0.1917(3) 0.2500 0.0276(8) Uani 1 2 d S
C9 C 0.5000 0.3025(3) 0.2500 0.0313(9) Uani 1 2 d S
C10 C 0.4400(2) 0.3543(3) 0.1675(4) 0.0582(10) Uani 1 1 d .
H10 H 0.3976 0.3194 0.1105 0.070 Uiso 1 1 calc R
C11 C 0.4414(3) 0.4575(3) 0.1675(5) 0.0909(18) Uani 1 1 d .
H11 H 0.4008 0.4932 0.1091 0.109 Uiso 1 1 calc R
C12 C 0.5000 0.5078(4) 0.2500 0.087(2) Uani 1 2 d S
H12 H 0.5000 0.5786 0.2500 0.105 Uiso 1 2 calc 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
O2 Zn1 N2 115.08(7) . 6
O2 Zn1 N1 108.11(6) . .
N2 Zn1 N1 126.92(9) 6 .
O2 Zn1 O1 99.87(9) . .
N2 Zn1 O1 98.61(9) 6 .
N1 Zn1 O1 102.99(9) . .
C8 O1 Zn1 124.63(19) . .
Zn1 O2 Zn1 118.94(13) 2_655 .
Zn1 O2 H2 120.5 2_655 .
Zn1 O2 H2 120.5 . .
C2 N1 C1 103.6(2) . .
C2 N1 Zn1 138.74(18) . .
C1 N1 Zn1 117.12(17) . .
C1 N2 C3 104.1(2) . .
C1 N2 Zn1 122.37(18) . 6_556
C3 N2 Zn1 131.55(18) . 6_556
C5 N3 C2 119.2(2) . .
C5 N3 C7 119.1(2) . .
C2 N3 C7 121.6(2) . .
C5 N4 C4 126.4(2) . .
C5 N4 C6 116.6(2) . .
C4 N4 C6 117.0(2) . .
N2 C1 N1 114.3(2) . .
N2 C1 H1 122.9 . .
N1 C1 H1 122.9 . .
N1 C2 C3 109.8(2) . .
N1 C2 N3 128.1(2) . .
C3 C2 N3 122.0(2) . .
C2 C3 N2 108.2(2) . .
C2 C3 C4 122.8(2) . .
N2 C3 C4 129.0(2) . .
O3 C4 N4 121.6(3) . .
O3 C4 C3 126.5(3) . .
N4 C4 C3 111.9(2) . .
O4 C5 N3 121.3(3) . .
O4 C5 N4 121.1(3) . .
N3 C5 N4 117.5(2) . .
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 . .
O1 C8 O1 124.4(4) . 2_655
O1 C8 C9 117.80(18) . .
O1 C8 C9 117.80(18) 2_655 .
C10 C9 C10 119.2(4) 2_655 .
C10 C9 C8 120.4(2) 2_655 .
C10 C9 C8 120.4(2) . .
C9 C10 C11 119.8(3) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 120.6(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C11 120.0(5) . 2_655
C11 C12 H12 120.0 . .
C11 C12 H12 120.0 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9195(14) .
Zn1 N2 1.978(2) 6
Zn1 N1 1.997(2) .
Zn1 O1 2.013(2) .
O1 C8 1.263(3) .
O2 Zn1 1.9195(14) 2_655
O2 H2 0.8737 .
O3 C4 1.226(3) .
O4 C5 1.223(3) .
N1 C2 1.359(3) .
N1 C1 1.360(3) .
N2 C1 1.329(3) .
N2 C3 1.386(3) .
N2 Zn1 1.978(2) 6_556
N3 C5 1.380(3) .
N3 C2 1.381(3) .
N3 C7 1.459(4) .
N4 C5 1.390(4) .
N4 C4 1.413(3) .
N4 C6 1.474(3) .
C1 H1 0.9500 .
C2 C3 1.363(3) .
C3 C4 1.425(4) .
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 O1 1.263(3) 2_655
C8 C9 1.488(5) .
C9 C10 1.374(4) 2_655
C9 C10 1.374(4) .
C10 C11 1.386(5) .
C10 H10 0.9500 .
C11 C12 1.351(5) .
C11 H11 0.9500 .
C12 C11 1.351(5) 2_655
C12 H12 0.9500 .
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
O2 H2 O4 0.87 2.30 2.974(3) 134.2 4_545
O2 H2 O4 0.87 2.30 2.974(3) 134.1 3_545
