#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/18/2231853.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_2231853
loop_
_publ_author_name
'Li, Ni-Ya'
_publ_section_title
;
 catena-Poly[[[tetraaquanickel(II)]-μ-4,4'-bipyridyl-κ²N:N']
 3,3'-(p-phenylene)diacrylate]
;
_journal_coeditor_code           CV5150
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1397
_journal_paper_doi               10.1107/S1600536811036993
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C10 H8 N2) (H2 O)4] (C12 H8 O4)'
_chemical_formula_moiety         'C10 H16 N2 Ni O4 2+, C12 H8 O4 2-'
_chemical_formula_sum            'C22 H24 N2 Ni O8'
_chemical_formula_weight         503.12
_chemical_name_systematic
;
catena-Poly[[[tetraaquanickel(II)]-μ-4,4'-bipyridyl-
κ²N:N'] 3,3'-(p-phenylene)diacrylate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.51(3)
_cell_angle_beta                 102.51(3)
_cell_angle_gamma                97.27(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0867(14)
_cell_length_b                   7.3614(15)
_cell_length_c                   10.418(2)
_cell_measurement_reflns_used    2063
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1879
_cell_volume                     522.0(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury 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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4910
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.7910
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0262
_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)+(0.0333P)²+0.2568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                1807
_reflns_number_total             1884
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5150.cif
_cod_data_source_block           I
_cod_database_code               2231853
_cod_database_fobs_code          2231853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_symmetry_multiplicity
Ni Ni1 0.5000 1.0000 0.0000 0.01822(12) Uani d S 1 2
N N1 0.6792(2) 1.0320(2) 0.19330(14) 0.0216(3) Uani d . 1 1
O O1 0.2663(2) 1.0289(2) 0.08405(13) 0.0259(3) Uani d . 1 1
H H1W 0.209(4) 1.105(4) 0.052(3) 0.044(8) Uiso d . 1 1
H H2W 0.182(4) 0.935(4) 0.075(3) 0.055(8) Uiso d . 1 1
O O2 0.4632(2) 0.72250(19) 0.01349(16) 0.0302(3) Uani d . 1 1
H H3W 0.565(5) 0.678(4) 0.048(3) 0.062(9) Uiso d . 1 1
H H4W 0.391(4) 0.643(4) -0.042(3) 0.056(8) Uiso d . 1 1
O O3 -0.03762(19) 0.74413(19) 0.03648(14) 0.0323(3) Uani d . 1 1
O O4 -0.22675(19) 0.58018(19) 0.14203(14) 0.0303(3) Uani d . 1 1
C C1 0.6170(3) 0.9485(3) 0.28808(19) 0.0298(4) Uani d . 1 1
H H1 0.4846 0.8961 0.2712 0.036 Uiso calc R 1 1
C C2 0.7352(3) 0.9347(3) 0.40847(19) 0.0297(4) Uani d . 1 1
H H2 0.6832 0.8755 0.4720 0.036 Uiso calc R 1 1
C C3 0.9324(3) 1.0085(2) 0.43649(17) 0.0206(4) Uani d . 1 1
C C4 0.9949(3) 1.0998(3) 0.33922(18) 0.0262(4) Uani d . 1 1
H H4 1.1259 1.1554 0.3539 0.031 Uiso calc R 1 1
C C5 0.8665(3) 1.1094(3) 0.22164(18) 0.0249(4) Uani d . 1 1
H H5 0.9127 1.1735 0.1581 0.030 Uiso calc R 1 1
C C6 0.3586(3) 0.5704(3) 0.5528(2) 0.0317(5) Uani d . 1 1
H H6 0.2626 0.6181 0.5898 0.038 Uiso calc R 1 1
C C7 0.4735(3) 0.4638(3) 0.3653(2) 0.0325(5) Uani d . 1 1
H H7 0.4564 0.4381 0.2730 0.039 Uiso calc R 1 1
C C8 0.3284(3) 0.5354(3) 0.41562(19) 0.0266(4) Uani d . 1 1
C C9 0.1461(3) 0.5739(3) 0.3316(2) 0.0303(4) Uani d . 1 1
H H9 0.0401 0.5840 0.3713 0.036 Uiso calc R 1 1
C C10 0.1196(3) 0.5953(3) 0.2054(2) 0.0308(4) Uani d . 1 1
H H10 0.2231 0.5798 0.1642 0.037 Uiso calc R 1 1
C C11 -0.0630(3) 0.6423(3) 0.12331(19) 0.0246(4) Uani d . 1 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'
Ni Ni 0.3393 1.1124 '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'
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
O2 Ni1 O2 2_675 . 180.0
O2 Ni1 O1 2_675 2_675 90.45(7)
O2 Ni1 O1 . 2_675 89.55(7)
O2 Ni1 O1 2_675 . 89.55(7)
O2 Ni1 O1 . . 90.45(7)
O1 Ni1 O1 2_675 . 180.0
O2 Ni1 N1 2_675 2_675 86.37(7)
O2 Ni1 N1 . 2_675 93.63(7)
O1 Ni1 N1 2_675 2_675 88.07(6)
O1 Ni1 N1 . 2_675 91.93(6)
O2 Ni1 N1 2_675 . 93.63(7)
O2 Ni1 N1 . . 86.37(7)
O1 Ni1 N1 2_675 . 91.93(6)
O1 Ni1 N1 . . 88.07(6)
N1 Ni1 N1 2_675 . 180.0
C5 N1 C1 . . 116.72(15)
C5 N1 Ni1 . . 122.36(12)
C1 N1 Ni1 . . 120.09(12)
Ni1 O1 H1W . . 109.4(19)
Ni1 O1 H2W . . 116.4(19)
H1W O1 H2W . . 105(3)
Ni1 O2 H3W . . 116(2)
Ni1 O2 H4W . . 125(2)
H3W O2 H4W . . 109(3)
N1 C1 C2 . . 123.70(17)
N1 C1 H1 . . 118.1
C2 C1 H1 . . 118.1
C1 C2 C3 . . 119.80(17)
C1 C2 H2 . . 120.1
C3 C2 H2 . . 120.1
C4 C3 C2 . . 116.20(16)
C4 C3 C3 . 2_776 122.0(2)
C2 C3 C3 . 2_776 121.8(2)
C5 C4 C3 . . 120.40(17)
C5 C4 H4 . . 119.8
C3 C4 H4 . . 119.8
N1 C5 C4 . . 123.09(17)
N1 C5 H5 . . 118.5
C4 C5 H5 . . 118.5
C7 C6 C8 2_666 . 120.99(19)
C7 C6 H6 2_666 . 119.5
C8 C6 H6 . . 119.5
C6 C7 C8 2_666 . 121.49(18)
C6 C7 H7 2_666 . 119.3
C8 C7 H7 . . 119.3
C7 C8 C6 . . 117.51(18)
C7 C8 C9 . . 123.34(18)
C6 C8 C9 . . 119.14(18)
C10 C9 C8 . . 125.23(19)
C10 C9 H9 . . 117.4
C8 C9 H9 . . 117.4
C9 C10 C11 . . 124.51(19)
C9 C10 H10 . . 117.7
C11 C10 H10 . . 117.7
O4 C11 O3 . . 124.63(17)
O4 C11 C10 . . 120.49(17)
O3 C11 C10 . . 114.88(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 O2 2_675 2.0486(14)
Ni1 O2 . 2.0487(14)
Ni1 O1 2_675 2.0582(14)
Ni1 O1 . 2.0582(14)
Ni1 N1 2_675 2.1093(16)
Ni1 N1 . 2.1093(16)
N1 C5 . 1.334(2)
N1 C1 . 1.336(2)
O1 H1W . 0.79(3)
O1 H2W . 0.84(3)
O2 H3W . 0.85(3)
O2 H4W . 0.82(3)
O3 C11 . 1.257(2)
O4 C11 . 1.255(2)
C1 C2 . 1.370(3)
C1 H1 . 0.9400
C2 C3 . 1.391(3)
C2 H2 . 0.9400
C3 C4 . 1.387(3)
C3 C3 2_776 1.483(3)
C4 C5 . 1.372(3)
C4 H4 . 0.9400
C5 H5 . 0.9400
C6 C7 2_666 1.373(3)
C6 C8 . 1.391(3)
C6 H6 . 0.9400
C7 C6 2_666 1.373(3)
C7 C8 . 1.389(3)
C7 H7 . 0.9400
C8 C9 . 1.472(3)
C9 C10 . 1.314(3)
C9 H9 . 0.9400
C10 C11 . 1.489(3)
C10 H10 . 0.9400
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
O1 H2W O3 . 0.84(3) 1.90(3) 2.734(2) 170(3)
O1 H1W O3 2_575 0.79(3) 1.90(3) 2.683(2) 171(3)
O2 H3W O4 1_655 0.85(3) 1.86(3) 2.701(2) 172(3)
O2 H4W O4 2_565 0.82(3) 1.95(3) 2.754(2) 167(3)
