#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/30/2203012.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_2203012
loop_
_publ_author_name
'Yang, Shi-Yao'
'Long, La-Sheng'
'Tao, Jun'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
'Ng, Seik Weng'
_publ_section_title
;
 Poly[nickel(II)-μ-4,4'-bipyridine-μ-terephthalato]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m454
_journal_page_last               m455
_journal_paper_doi               10.1107/S1600536803012704
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ni (C8 H4 O4) (C10 H8 N2)]'
_chemical_formula_moiety         'C18 H12 N2 Ni O4'
_chemical_formula_sum            'C18 H12 N2 Ni O4'
_chemical_formula_weight         379.01
_chemical_name_systematic
;
poly[μ₂-terephthalato-μ₄-terephthalato-bis[(μ₂-4,4'-
bipyridine)nickel(II)]]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 119.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.610(3)
_cell_length_b                   10.222(2)
_cell_length_c                   11.237(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      14.0
_cell_volume                     1665.1(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1790
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0649P)²+1.5719P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                1312
_reflns_number_total             1728
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya6163.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1665.1(5)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2203012
_cod_database_fobs_code          2203012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni1 0.63763(5) 0.5000 0.15968(7) 0.0204(2) Uani d S 1 . . Ni
O1 0.5599(2) 0.3384(3) 0.1060(3) 0.0300(10) Uani d . 1 . . O
O2 0.7648(2) 0.6073(3) 0.2635(3) 0.0340(10) Uani d . 1 . . O
N1 0.6494(4) 0.5000 -0.0159(5) 0.0290(10) Uani d S 1 . . N
N2 0.6350(4) 0.5000 -0.6569(5) 0.0280(10) Uani d S 1 . . N
C1 0.5000 0.2834(6) 0.0000 0.0230(10) Uani d S 1 . . C
C2 0.5000 0.1366(6) 0.0000 0.0260(10) Uani d S 1 . . C
C3 0.5728(3) 0.0668(4) 0.1012(5) 0.0370(10) Uani d . 1 . . C
C4 0.8056(4) 0.5000 0.3015(6) 0.031(2) Uani d S 1 . . C
C5 0.9073(4) 0.5000 0.4034(7) 0.032(2) Uani d S 1 . . C
C6 0.9709(6) 0.5000 0.3714(9) 0.170(10) Uani d S 1 . . C
C7 1.0645(7) 0.5000 0.4680(10) 0.200(10) Uani d S 1 . . C
C8 0.6533(3) 0.3893(5) -0.0760(5) 0.0360(10) Uani d . 1 . . C
C9 0.6551(4) 0.3842(5) -0.1963(5) 0.0400(10) Uani d . 1 . . C
C10 0.6537(5) 0.5000 -0.2622(6) 0.032(2) Uani d S 1 . . C
C11 0.6482(5) 0.5000 -0.3981(6) 0.032(2) Uani d S 1 . . C
C12 0.6469(6) 0.3881(5) -0.4644(6) 0.080(3) Uani d . 1 . . C
C13 0.6392(5) 0.3915(6) -0.5913(6) 0.071(2) Uani d . 1 . . C
H3 0.6224 0.1116 0.1702 0.044 Uiso calc R 1 . . H
H6 0.9544 0.5000 0.2795 0.207 Uiso calc SR 1 . . H
H7 1.1078 0.5000 0.4386 0.245 Uiso calc SR 1 . . H
H8 0.6548 0.3107 -0.0334 0.044 Uiso calc R 1 . . H
H9 0.6573 0.3040 -0.2336 0.048 Uiso calc R 1 . . H
H12 0.6514 0.3078 -0.4227 0.096 Uiso calc R 1 . . H
H13 0.6368 0.3123 -0.6337 0.085 Uiso calc R 1 . . H
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'
Ni Ni 0.3393 1.1124 '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
O1 Ni1 O1 . 6_565 111.4(2) yes
O1 Ni1 O2 . . 154.70(10) yes
O1 Ni1 O2 . 6_565 93.50(10) yes
O1 Ni1 N1 . . 93.40(10) yes
O1 Ni1 N2 . 1_556 88.60(10) yes
O1 Ni1 O2 6_565 . 93.50(10) no
O1 Ni1 O2 6_565 6_565 154.70(10) no
O1 Ni1 N1 6_565 . 93.40(10) no
O1 Ni1 N2 6_565 1_556 88.60(10) no
O2 Ni1 O2 . 6_565 61.3(2) yes
O2 Ni1 N1 . . 89.5(2) yes
O2 Ni1 N2 . 1_556 87.3(2) yes
O2 Ni1 N1 6_565 . 89.5(2) no
O2 Ni1 N2 6_565 1_556 87.3(2) no
N1 Ni1 N2 . 1_556 176.3(2) yes
C1 O1 Ni1 . . 138.9(3) no
C4 O2 Ni1 . . 87.9(3) no
C8 N1 C8 . 6_565 115.8(5) no
C8 N1 Ni1 . . 122.1(3) no
C8 N1 Ni1 6_565 . 122.1(3) no
C13 N2 C13 6_565 . 115.1(6) no
C13 N2 Ni1 6_565 1_554 122.2(3) no
C13 N2 Ni1 . 1_554 122.2(3) no
O1 C1 O1 . 2_655 126.7(5) no
O1 C1 C2 . . 116.7(3) no
O1 C1 C2 2_655 . 116.7(3) no
C3 C2 C3 2_655 . 118.0(6) no
C3 C2 C1 2_655 . 121.0(3) no
C3 C2 C1 . . 121.0(3) no
C3 C3 C2 6 . 121.0(3) no
O2 C4 O2 6_565 . 122.6(6) no
O2 C4 C5 6_565 . 118.6(3) no
O2 C4 C5 . . 118.6(3) no
C6 C5 C7 . 5_766 114.9(8) no
C6 C5 C4 . . 124.2(7) no
C7 C5 C4 5_766 . 120.9(7) no
C5 C6 C7 . . 122.8(9) no
C5 C7 C6 5_766 . 122.0(10) no
N1 C8 C9 . . 124.2(4) no
C8 C9 C10 . . 119.4(5) no
C9 C10 C9 6_565 . 116.7(6) no
C9 C10 C11 6_565 . 121.7(3) no
C9 C10 C11 . . 121.7(3) no
C12 C11 C12 6_565 . 114.5(6) no
C12 C11 C10 6_565 . 122.7(3) no
C12 C11 C10 . . 122.7(3) no
C11 C12 C13 . . 121.3(5) no
N2 C13 C12 . . 123.9(5) no
C3 C3 H3 6 . 119.5 no
C2 C3 H3 . . 119.5 no
C5 C6 H6 . . 118.6 no
C7 C6 H6 . . 118.6 no
C5 C7 H7 5_766 . 118.8 no
C6 C7 H7 . . 118.8 no
N1 C8 H8 . . 117.9 no
C9 C8 H8 . . 117.9 no
C8 C9 H9 . . 120.3 no
C10 C9 H9 . . 120.3 no
C11 C12 H12 . . 119.4 no
C13 C12 H12 . . 119.4 no
N2 C13 H13 . . 118.1 no
C12 C13 H13 . . 118.1 no
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
Ni1 O1 . 1.999(3) yes
Ni1 O1 6_565 1.999(3) no
Ni1 O2 . 2.149(3) yes
Ni1 O2 6_565 2.149(3) no
Ni1 N1 . 2.076(5) yes
Ni1 N2 1_556 2.084(5) no
O1 C1 . 1.252(4) no
O2 C4 . 1.250(4) no
N1 C8 . 1.335(5) no
N1 C8 6_565 1.335(5) no
N2 C13 6_565 1.314(6) no
N2 C13 . 1.314(6) no
C1 O1 2_655 1.252(4) no
C1 C2 . 1.501(8) no
C2 C3 2_655 1.387(5) no
C2 C3 . 1.387(5) no
C3 C3 6 1.365(9) no
C4 O2 6_565 1.250(4) no
C4 C5 . 1.508(9) no
C5 C6 . 1.270(10) no
C5 C7 5_766 1.280(10) no
C6 C7 . 1.400(10) no
C7 C5 5_766 1.280(10) no
C8 C9 . 1.367(6) no
C9 C10 . 1.391(6) no
C10 C9 6_565 1.391(6) no
C10 C11 . 1.484(8) no
C11 C12 6_565 1.360(6) no
C11 C12 . 1.360(6) no
C12 C13 . 1.369(7) no
C3 H3 . 0.93 no
C6 H6 . 0.93 no
C7 H7 . 0.93 no
C8 H8 . 0.93 no
C9 H9 . 0.93 no
C12 H12 . 0.93 no
C13 H13 . 0.93 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Ni1 O1 C1 6_565 . 62.0(5) no
N1 Ni1 O1 C1 . . -33.1(4) no
N2 Ni1 O1 C1 1_556 . 150.0(4) no
O2 Ni1 O1 C1 . . -129.3(4) no
O2 Ni1 O1 C1 6_565 . -122.8(4) no
O1 Ni1 O2 C4 . . 4.9(5) no
O1 Ni1 O2 C4 6_565 . 174.4(4) no
N1 Ni1 O2 C4 . . -92.2(4) no
N2 Ni1 O2 C4 1_556 . 86.0(4) no
O2 Ni1 O2 C4 6_565 . -2.5(4) no
O1 Ni1 N1 C8 . . -34.0(5) no
O1 Ni1 N1 C8 6_565 . -145.7(5) no
N2 Ni1 N1 C8 1_556 . 90.2(5) no
O2 Ni1 N1 C8 . . 120.8(5) no
O2 Ni1 N1 C8 6_565 . 59.5(5) no
O1 Ni1 N1 C8 . 6_565 145.7(5) no
O1 Ni1 N1 C8 6_565 6_565 34.0(5) no
N2 Ni1 N1 C8 1_556 6_565 -90.2(5) no
O2 Ni1 N1 C8 . 6_565 -59.5(5) no
O2 Ni1 N1 C8 6_565 6_565 -120.8(5) no
Ni1 O1 C1 O1 . 2_655 -33.8(3) no
Ni1 O1 C1 C2 . . 146.2(3) no
O1 C1 C2 C3 . 2_655 168.3(3) no
O1 C1 C2 C3 2_655 2_655 -11.7(3) no
O1 C1 C2 C3 . . -11.7(3) no
O1 C1 C2 C3 2_655 . 168.3(3) no
C3 C2 C3 C3 2_655 6 0.0 no
C1 C2 C3 C3 . 6 180.0 no
Ni1 O2 C4 O2 . 6_565 4.4(7) no
Ni1 O2 C4 C5 . . -172.2(6) no
O2 C4 C5 C6 6_565 . 91.6(6) no
O2 C4 C5 C6 . . -91.6(6) no
O2 C4 C5 C7 6_565 5_766 -88.4(6) no
O2 C4 C5 C7 . 5_766 88.4(6) no
C7 C5 C6 C7 5_766 . 0.000(3) no
C4 C5 C6 C7 . . 180.000(2) no
C5 C6 C7 C5 . 5_766 0.000(2) no
C8 N1 C8 C9 6_565 . -4.0(10) no
Ni1 N1 C8 C9 . . 175.6(4) no
N1 C8 C9 C10 . . 0.5(9) no
C8 C9 C10 C9 . 6_565 3.0(10) no
C8 C9 C10 C11 . . -175.1(6) no
C9 C10 C11 C12 6_565 6_565 2.0(10) no
C9 C10 C11 C12 . 6_565 -179.8(7) no
C9 C10 C11 C12 6_565 . 179.8(7) no
C9 C10 C11 C12 . . -2.0(10) no
C12 C11 C12 C13 6_565 . -4(2) no
C10 C11 C12 C13 . . 178.2(7) no
C13 N2 C13 C12 6_565 . .0(10) no
Ni1 N2 C13 C12 1_554 . 173.2(6) no
C11 C12 C13 N2 . . 2.0(10) no
