#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/61/2016129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016129
loop_
_publ_author_name
'Zhang, Quan-Zheng'
_publ_section_title
;
 Poly[μ₂-4-aminobenzoato-aqua-μ₂-nitrato-zinc]
;
_journal_coeditor_code           AV3098
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m405
_journal_page_last               m406
_journal_paper_doi               10.1107/S0108270107036256
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C7 H6 N O2) (N O3) (H2 O)]'
_chemical_formula_moiety         'C7 H8 N2 O6 Zn'
_chemical_formula_sum            'C7 H8 N2 O6 Zn'
_chemical_formula_weight         281.52
_chemical_name_systematic
;
Poly[μ₂-4-aminobenzoato-aqua-μ₂-nitrato-zinc]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.000(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6087(16)
_cell_length_b                   9.4342(10)
_cell_length_c                   11.1367(19)
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0631
_cell_volume                     984.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7449
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.512
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0422
_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)+(0.0384P)²+0.3274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                1864
_reflns_number_total             2256
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av3098.cif
_cod_data_source_block           I
_cod_original_cell_volume        984.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016129
_cod_database_fobs_code          2016129
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.65364(4) 0.31488(4) 0.60597(4) 0.02357(13) Uani d . 1
N N1 0.7853(3) 0.1528(3) 0.6138(3) 0.0242(6) Uani d . 1
H H1A 0.8548 0.1442 0.7002 0.029 Uiso calc R 1
H H1B 0.7345 0.0718 0.5918 0.029 Uiso calc R 1
N N2 0.4198(3) 0.1554(3) 0.4055(3) 0.0265(6) Uani d . 1
C C1 1.0579(3) 0.2065(3) 0.2796(3) 0.0224(7) Uani d . 1
C C2 0.9809(3) 0.1954(3) 0.3620(3) 0.0238(7) Uani d . 1
C C3 1.0246(4) 0.2765(4) 0.4775(4) 0.0358(9) Uani d . 1
H H3A 1.0980 0.3416 0.5001 0.043 Uiso calc R 1
C C4 0.9610(4) 0.2626(4) 0.5607(4) 0.0347(9) Uani d . 1
H H4 0.9922 0.3174 0.6389 0.042 Uiso calc R 1
C C5 0.8513(3) 0.1673(3) 0.5268(3) 0.0230(7) Uani d . 1
C C6 0.8038(4) 0.0875(4) 0.4093(4) 0.0307(8) Uani d . 1
H H6 0.7276 0.0253 0.3848 0.037 Uiso calc R 1
C C7 0.8698(4) 0.1003(3) 0.3285(3) 0.0293(8) Uani d . 1
H H7 0.8394 0.0447 0.2508 0.035 Uiso calc R 1
O O1 1.1493(2) 0.2996(2) 0.3035(2) 0.0280(5) Uani d . 1
O O2 1.0290(2) 0.1165(2) 0.1837(2) 0.0253(5) Uani d . 1
O O3 0.6962(3) 0.4876(2) 0.5259(3) 0.0274(5) Uani d . 1
H H3C 0.752(6) 0.549(5) 0.580(5) 0.081(18) Uiso d . 1
H H3B 0.626(4) 0.524(4) 0.460(4) 0.031(11) Uiso d . 1
O O4 0.4943(2) 0.2617(2) 0.4067(2) 0.0312(5) Uani d . 1
O O5 0.3488(3) 0.0910(2) 0.2962(2) 0.0320(5) Uani d . 1
O O6 0.4198(3) 0.1176(3) 0.5109(3) 0.0419(7) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Zn1 O3 4_566 . 105.20(9) yes
O2 Zn1 N1 4_566 . 143.27(9) yes
O3 Zn1 N1 . . 109.52(10) yes
O2 Zn1 O4 4_566 . 99.50(9) yes
O3 Zn1 O4 . . 87.83(10) yes
N1 Zn1 O4 . . 93.47(10) yes
O2 Zn1 O5 4_566 4_666 88.22(9) ?
O3 Zn1 O5 . 4_666 78.81(10) yes
N1 Zn1 O5 . 4_666 87.07(10) yes
O4 Zn1 O5 . 4_666 165.97(8) yes
O2 Zn1 O1 4_566 4_566 57.52(8) ?
O3 Zn1 O1 . 4_566 148.46(9) yes
N1 Zn1 O1 . 4_566 86.17(8) yes
O4 Zn1 O1 . 4_566 119.26(8) yes
O5 Zn1 O1 4_666 4_566 74.77(8) ?
O2 Zn1 C1 4_566 4_566 29.20(9) ?
O3 Zn1 C1 . 4_566 130.26(10) ?
N1 Zn1 C1 . 4_566 114.26(10) ?
O4 Zn1 C1 . 4_566 111.38(10) ?
O5 Zn1 C1 4_666 4_566 80.95(9) ?
O1 Zn1 C1 4_566 4_566 28.33(8) ?
C5 N1 Zn1 . . 115.95(19) ?
C5 N1 H1A . . 108.3 ?
Zn1 N1 H1A . . 108.3 ?
C5 N1 H1B . . 108.3 ?
Zn1 N1 H1B . . 108.3 ?
H1A N1 H1B . . 107.4 ?
O6 N2 O5 . . 121.4(3) ?
O6 N2 O4 . . 119.9(3) ?
O5 N2 O4 . . 118.7(3) ?
O1 C1 O2 . . 120.3(3) ?
O1 C1 C2 . . 121.1(3) ?
O2 C1 C2 . . 118.6(3) ?
O1 C1 Zn1 . 4_665 70.95(17) ?
O2 C1 Zn1 . 4_665 49.40(14) ?
C2 C1 Zn1 . 4_665 167.9(2) ?
C3 C2 C7 . . 118.8(3) ?
C3 C2 C1 . . 119.7(3) ?
C7 C2 C1 . . 121.4(3) ?
C2 C3 C4 . . 121.1(3) ?
C2 C3 H3A . . 119.4 ?
C4 C3 H3A . . 119.4 ?
C5 C4 C3 . . 119.5(3) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 120.1(3) ?
C4 C5 N1 . . 119.4(3) ?
C6 C5 N1 . . 120.5(3) ?
C7 C6 C5 . . 119.8(3) ?
C7 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
C6 C7 C2 . . 120.6(3) ?
C6 C7 H7 . . 119.7 ?
C2 C7 H7 . . 119.7 ?
C1 O1 Zn1 . 4_665 80.72(18) ?
C1 O2 Zn1 . 4_665 101.40(18) ?
Zn1 O3 O2 . 2_655 116.97(12) ?
Zn1 O3 O1 . 3_766 118.41(12) ?
O2 O3 O1 2_655 3_766 105.54(10) ?
Zn1 O3 H3C . . 118(3) ?
O2 O3 H3C 2_655 . 110(3) ?
Zn1 O3 H3B . . 115(3) ?
O1 O3 H3B 3_766 . 108(3) ?
H3C O3 H3B . . 113(4) ?
N2 O4 Zn1 . . 112.46(18) ?
N2 O5 Zn1 . 4_565 124.93(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O2 4_566 1.998(2) yes
Zn1 O3 . 2.009(2) yes
Zn1 N1 . 2.045(3) yes
Zn1 O4 . 2.124(2) yes
Zn1 O5 4_666 2.333(2) yes
Zn1 O1 4_566 2.470(2) yes
N1 C5 . 1.445(4) ?
N1 H1A . 0.90 ?
N1 H1B . 0.90 ?
N2 O6 . 1.227(3) ?
N2 O5 . 1.248(3) ?
N2 O4 . 1.274(3) ?
C1 O1 . 1.240(4) ?
C1 O2 . 1.284(4) ?
C1 C2 . 1.492(4) ?
C2 C3 . 1.376(5) ?
C2 C7 . 1.386(4) ?
C3 C4 . 1.384(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.376(5) ?
C4 H4 . 0.93 ?
C5 C6 . 1.384(4) ?
C6 C7 . 1.380(4) ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
O3 H3B . 0.83(4) ?
O3 H3C . 0.85(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3B O2 2_655 0.83(4) 1.89(4) 2.720(3) 177(4)
O3 H3C O1 3_766 0.85(5) 1.88(5) 2.721(3) 171(5)
