#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/11/2211178.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_2211178
loop_
_publ_author_name
'Song, Wen-Dong'
'Xi, Dan-Li'
_publ_section_title
catena-Poly[[(1,10-phenanthroline-κ²N,N')zinc(II)]-μ-3,5-dinitrosalicylato-κ³O,O':O'']
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3083
_journal_page_last               m3085
_journal_paper_doi               10.1107/S1600536806043844
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C12 H8 N2) (C7 H2 N2 O7)]'
_chemical_formula_moiety         'C19 H10 N4 O7 Zn'
_chemical_formula_sum            'C19 H10 N4 O7 Zn'
_chemical_formula_weight         471.68
_chemical_name_systematic
;
catena-Poly{[(1,10-phenanthroline-κ²N,N')zinc(II)]-μ-
3,5-dinitrosalicylato-κ³O,O':O''}
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.403(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3340(5)
_cell_length_b                   8.1155(3)
_cell_length_c                   18.4810(7)
_cell_measurement_reflns_used    6580
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      3.03
_cell_volume                     1791.74(12)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18217
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.6718
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4199
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0321
_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)+(0.0454P)²+1.0946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                3480
_reflns_number_total             4199
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2085.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211178
_cod_database_fobs_code          2211178
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
C C1 0.8283(2) 0.5222(3) 0.09833(13) 0.0443(6) Uani d U 1
H H1 0.8707 0.5174 0.1475 0.053 Uiso calc R 1
C C2 0.8694(2) 0.4465(4) 0.04290(15) 0.0544(7) Uani d U 1
H H2 0.9377 0.3916 0.0552 0.065 Uiso calc R 1
C C3 0.8085(2) 0.4537(3) -0.02955(14) 0.0471(6) Uani d U 1
H H3 0.8354 0.4042 -0.0670 0.057 Uiso calc R 1
C C4 0.70555(19) 0.5356(3) -0.04725(12) 0.0343(5) Uani d U 1
C C5 0.67079(17) 0.6094(2) 0.01204(11) 0.0284(4) Uani d U 1
C C6 0.56659(17) 0.6963(2) -0.00229(11) 0.0277(4) Uani d U 1
C C7 0.43901(19) 0.8414(3) 0.04500(13) 0.0375(5) Uani d U 1
H H7 0.4179 0.8870 0.0856 0.045 Uiso calc R 1
C C8 0.3664(2) 0.8572(3) -0.02585(14) 0.0442(6) Uani d U 1
H H8 0.2981 0.9110 -0.0320 0.053 Uiso calc R 1
C C9 0.3974(2) 0.7924(3) -0.08595(13) 0.0428(5) Uani d U 1
H H9 0.3508 0.8039 -0.1337 0.051 Uiso calc R 1
C C10 0.49930(19) 0.7088(3) -0.07564(12) 0.0336(4) Uani d U 1
C C11 0.5383(2) 0.6346(3) -0.13508(12) 0.0403(5) Uani d U 1
H H11 0.4954 0.6447 -0.1840 0.048 Uiso calc R 1
C C12 0.6349(2) 0.5512(3) -0.12171(12) 0.0403(5) Uani d U 1
H H12 0.6568 0.5023 -0.1613 0.048 Uiso calc R 1
C C13 0.67305(16) 0.5171(2) 0.28973(11) 0.0280(4) Uani d U 1
C C14 0.56999(16) 0.5953(2) 0.30411(11) 0.0282(4) Uani d U 1
C C15 0.51963(17) 0.7397(2) 0.26518(11) 0.0289(4) Uani d U 1
C C16 0.42306(18) 0.7987(3) 0.28703(12) 0.0364(5) Uani d U 1
C C17 0.37846(19) 0.7269(3) 0.33997(13) 0.0384(5) Uani d U 1
H H17 0.3155 0.7707 0.3520 0.046 Uiso calc R 1
C C18 0.42992(18) 0.5876(3) 0.37479(12) 0.0365(5) Uani d U 1
C C19 0.52401(18) 0.5217(3) 0.35777(12) 0.0335(4) Uani d U 1
H H19 0.5569 0.4275 0.3824 0.040 Uiso calc R 1
N N1 0.73140(15) 0.6007(2) 0.08362(9) 0.0319(4) Uani d U 1
N N2 0.53688(15) 0.7641(2) 0.05711(10) 0.0300(4) Uani d U 1
N N3 0.38490(18) 0.5103(3) 0.43198(12) 0.0476(5) Uani d U 1
N N4 0.3680(2) 0.9467(4) 0.25036(13) 0.0632(7) Uani d U 1
O O1 0.55428(13) 0.8190(2) 0.21580(8) 0.0368(3) Uani d U 1
O O2 0.71333(13) 0.5642(2) 0.23767(8) 0.0400(4) Uani d U 1
O O3 0.3272(3) 0.9401(5) 0.18426(15) 0.0824(19) Uani d U 1
O O4 0.3554(4) 1.0607(4) 0.28650(19) 0.0857(14) Uani d U 1
O O5 0.31450(17) 0.5872(3) 0.45531(12) 0.0668(6) Uani d U 1
O O6 0.42009(18) 0.3746(3) 0.45508(11) 0.0608(5) Uani d U 1
O O7 0.71546(13) 0.4023(2) 0.33357(9) 0.0402(4) Uani d U 1
Zn Zn1 0.662556(19) 0.74050(3) 0.159885(12) 0.02826(9) 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
N1 C1 C2 . . 122.5(2) ?
N1 C1 H1 . . 118.8 ?
C2 C1 H1 . . 118.8 ?
C3 C2 C1 . . 119.4(2) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C2 C3 C4 . . 119.8(2) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C5 . . 117.1(2) ?
C3 C4 C12 . . 124.3(2) ?
C5 C4 C12 . . 118.6(2) ?
N1 C5 C4 . . 122.68(19) ?
N1 C5 C6 . . 117.37(17) ?
C4 C5 C6 . . 119.95(18) ?
N2 C6 C10 . . 122.50(19) ?
N2 C6 C5 . . 117.42(17) ?
C10 C6 C5 . . 120.08(18) ?
N2 C7 C8 . . 123.0(2) ?
N2 C7 H7 . . 118.5 ?
C8 C7 H7 . . 118.5 ?
C9 C8 C7 . . 118.9(2) ?
C9 C8 H8 . . 120.6 ?
C7 C8 H8 . . 120.6 ?
C8 C9 C10 . . 120.0(2) ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C9 C10 C6 . . 117.5(2) ?
C9 C10 C11 . . 124.0(2) ?
C6 C10 C11 . . 118.5(2) ?
C12 C11 C10 . . 121.5(2) ?
C12 C11 H11 . . 119.2 ?
C10 C11 H11 . . 119.2 ?
C11 C12 C4 . . 121.3(2) ?
C11 C12 H12 . . 119.3 ?
C4 C12 H12 . . 119.3 ?
O2 C13 O7 . . 122.77(19) ?
O2 C13 C14 . . 121.59(18) ?
O7 C13 C14 . . 115.64(17) ?
C19 C14 C15 . . 120.34(18) ?
C19 C14 C13 . . 117.20(18) ?
C15 C14 C13 . . 122.46(17) ?
O1 C15 C16 . . 118.92(19) ?
O1 C15 C14 . . 126.28(18) ?
C16 C15 C14 . . 114.78(18) ?
C17 C16 C15 . . 124.8(2) ?
C17 C16 N4 . . 117.3(2) ?
C15 C16 N4 . . 117.89(19) ?
C16 C17 C18 . . 117.7(2) ?
C16 C17 H17 . . 121.2 ?
C18 C17 H17 . . 121.2 ?
C17 C18 C19 . . 121.8(2) ?
C17 C18 N3 . . 118.7(2) ?
C19 C18 N3 . . 119.5(2) ?
C18 C19 C14 . . 120.6(2) ?
C18 C19 H19 . . 119.7 ?
C14 C19 H19 . . 119.7 ?
C1 N1 C5 . . 118.59(18) ?
C1 N1 Zn1 . . 127.31(15) ?
C5 N1 Zn1 . . 113.82(13) ?
C7 N2 C6 . . 118.15(18) ?
C7 N2 Zn1 . . 128.21(15) ?
C6 N2 Zn1 . . 113.57(13) ?
O6 N3 O5 . . 123.7(2) ?
O6 N3 C18 . . 118.5(2) ?
O5 N3 C18 . . 117.8(2) ?
O4 N4 O3 . . 122.2(3) ?
O4 N4 C16 . . 119.7(3) ?
O3 N4 C16 . . 117.6(3) ?
C15 O1 Zn1 . . 126.82(14) ?
C13 O2 Zn1 . . 130.93(14) ?
C13 O7 Zn1 . 2_645 135.90(14) ?
O7 Zn1 O1 2_655 . 110.79(7) y
O7 Zn1 O2 2_655 . 109.34(7) y
O1 Zn1 O2 . . 89.22(6) y
O7 Zn1 N2 2_655 . 111.51(7) y
O1 Zn1 N2 . . 90.04(7) y
O2 Zn1 N2 . . 136.44(7) y
O7 Zn1 N1 2_655 . 88.39(7) y
O1 Zn1 N1 . . 160.06(7) y
O2 Zn1 N1 . . 89.41(6) y
N2 Zn1 N1 . . 77.39(7) y
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
C1 N1 . 1.322(3) ?
C1 C2 . 1.394(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.364(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.399(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.406(3) ?
C4 C12 . 1.440(3) ?
C5 N1 . 1.350(3) ?
C5 C6 . 1.432(3) ?
C6 N2 . 1.357(3) ?
C6 C10 . 1.406(3) ?
C7 N2 . 1.329(3) ?
C7 C8 . 1.396(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.367(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.399(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.436(3) ?
C11 C12 . 1.338(3) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 O2 . 1.247(2) ?
C13 O7 . 1.260(2) ?
C13 C14 . 1.502(3) ?
C14 C19 . 1.393(3) ?
C14 C15 . 1.433(3) ?
C15 O1 . 1.274(2) ?
C15 C16 . 1.432(3) ?
C16 C17 . 1.366(3) ?
C16 N4 . 1.461(3) ?
C17 C18 . 1.376(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.383(3) ?
C18 N3 . 1.453(3) ?
C19 H19 . 0.9300 ?
N1 Zn1 . 2.1423(17) y
N2 Zn1 . 2.1406(18) y
N3 O6 . 1.221(3) ?
N3 O5 . 1.231(3) ?
N4 O4 . 1.173(4) ?
N4 O3 . 1.201(4) ?
O1 Zn1 . 1.9860(14) y
O2 Zn1 . 2.0144(15) y
O7 Zn1 2_645 1.9781(15) y
Zn1 O7 2_655 1.9781(15) ?
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
C7 H7 O3 . 0.93 2.40 3.306(4) 163.7
C19 H19 O7 . 0.93 2.36 2.691(3) 100.7
C3 H3 O6 4_665 0.93 2.48 3.044(3) 119.0
