#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/75/2217554.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_2217554
loop_
_publ_author_name
'Gang Yuan'
'Jun-Sheng Qin'
'Zhong-Min Su'
'Kui-Zhan Shao'
'Yao-Mei Fu'
_publ_section_title
Tetraaquabis(2-oxo-1,2-dihydroquinoline-4-carboxylato-κO⁴)nickel(II)
_journal_coeditor_code           HY2104
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m389
_journal_page_last               m390
_journal_paper_doi               10.1107/S1600536807065671
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C10 H6 N O3)2 (H2 O)4]'
_chemical_formula_moiety         'C20 H20 N2 Ni O10'
_chemical_formula_sum            'C20 H20 N2 Ni O10'
_chemical_formula_weight         507.07
_chemical_name_systematic
;
Tetraaquabis(2-oxo-1,2-dihydroquinoline-4-carboxylato-\kO⁴)nickel(II)
;
_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                108.723(5)
_cell_angle_beta                 108.396(5)
_cell_angle_gamma                90.840(5)
_cell_formula_units_Z            1
_cell_length_a                   7.105(5)
_cell_length_b                   8.507(5)
_cell_length_c                   9.216(5)
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.33
_cell_volume                     496.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL-Plus (Siemens, 1990)'
_computing_publication_material  'SHELXTL-Plus (Siemens, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3041
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0339
_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)+(0.0726P)²+0.4272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                2064
_reflns_number_total             2250
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2104.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2217554
_cod_database_fobs_code          2217554
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
Ni Ni1 0.5000 1.0000 0.5000 0.02024(16) Uani d S 1
C C1 0.6765(4) 0.6477(3) -0.1760(3) 0.0260(5) Uani d . 1
C C2 0.6843(4) 0.7807(3) -0.0285(3) 0.0276(6) Uani d . 1
H H2A 0.6609 0.8868 -0.0322 0.033 Uiso calc R 1
C C3 0.7249(4) 0.7538(3) 0.1145(3) 0.0234(5) Uani d . 1
C C4 0.7688(4) 0.5932(3) 0.1253(3) 0.0241(5) Uani d . 1
C C5 0.8169(4) 0.5563(4) 0.2709(3) 0.0316(6) Uani d . 1
H H5A 0.8186 0.6386 0.3666 0.038 Uiso calc R 1
C C6 0.8610(5) 0.4004(4) 0.2722(4) 0.0363(7) Uani d . 1
H H6A 0.8936 0.3779 0.3689 0.044 Uiso calc R 1
C C7 0.8573(4) 0.2754(4) 0.1295(4) 0.0342(6) Uani d . 1
H H7A 0.8882 0.1702 0.1320 0.041 Uiso calc R 1
C C8 0.8084(4) 0.3057(3) -0.0152(3) 0.0289(6) Uani d . 1
H H8A 0.8052 0.2214 -0.1102 0.035 Uiso calc R 1
C C9 0.7636(4) 0.4648(3) -0.0176(3) 0.0233(5) Uani d . 1
C C10 0.7168(4) 0.8914(3) 0.2641(3) 0.0244(5) Uani d . 1
N N1 0.7143(3) 0.4972(3) -0.1615(3) 0.0250(5) Uani d . 1
H H1A 0.7072 0.4158 -0.2483 0.030 Uiso calc R 1
O O1 0.5726(3) 0.8651(3) 0.3072(2) 0.0319(5) Uani d . 1
O O2 0.8452(3) 1.0169(3) 0.3306(3) 0.0337(5) Uani d . 1
O O3 0.6381(3) 0.6659(3) -0.3117(2) 0.0342(5) Uani d . 1
O O1W 0.2409(3) 1.0448(3) 0.3421(3) 0.0331(5) Uani d . 1
H H1 0.1249 1.0296 0.3471 0.050 Uiso d R 1
H H2 0.2548 1.1369 0.3265 0.050 Uiso d R 1
O O2W 0.3413(3) 0.7783(2) 0.4826(2) 0.0274(4) Uani d . 1
H H3 0.2601 0.8200 0.5308 0.041 Uiso d R 1
H H4 0.4010 0.7217 0.5403 0.041 Uiso d R 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'
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 2_676 . 180.0 ?
O1 Ni1 O1W 2_676 . 90.69(10) ?
O1 Ni1 O1W . . 89.31(10) yes
O1 Ni1 O1W 2_676 2_676 89.31(9) ?
O1 Ni1 O1W . 2_676 90.69(10) yes
O1W Ni1 O1W . 2_676 180.0000(10) ?
O1 Ni1 O2W 2_676 . 91.65(8) ?
O1 Ni1 O2W . . 88.35(8) yes
O1W Ni1 O2W . . 89.05(9) yes
O1W Ni1 O2W 2_676 . 90.95(9) yes
O1 Ni1 O2W 2_676 2_676 88.35(8) ?
O1 Ni1 O2W . 2_676 91.65(8) yes
O1W Ni1 O2W . 2_676 90.95(9) ?
O1W Ni1 O2W 2_676 2_676 89.05(9) ?
O2W Ni1 O2W . 2_676 180.00(10) ?
O3 C1 N1 . . 120.0(2) ?
O3 C1 C2 . . 123.8(3) ?
N1 C1 C2 . . 116.2(2) ?
C3 C2 C1 . . 121.4(3) ?
C3 C2 H2A . . 119.3 ?
C1 C2 H2A . . 119.3 ?
C2 C3 C4 . . 120.6(2) ?
C2 C3 C10 . . 120.3(2) ?
C4 C3 C10 . . 119.0(2) ?
C9 C4 C5 . . 118.1(3) ?
C9 C4 C3 . . 117.9(2) ?
C5 C4 C3 . . 124.0(2) ?
C6 C5 C4 . . 120.6(3) ?
C6 C5 H5A . . 119.7 ?
C4 C5 H5A . . 119.7 ?
C5 C6 C7 . . 120.4(3) ?
C5 C6 H6A . . 119.8 ?
C7 C6 H6A . . 119.8 ?
C8 C7 C6 . . 120.8(3) ?
C8 C7 H7A . . 119.6 ?
C6 C7 H7A . . 119.6 ?
C7 C8 C9 . . 119.2(3) ?
C7 C8 H8A . . 120.4 ?
C9 C8 H8A . . 120.4 ?
N1 C9 C8 . . 120.0(2) ?
N1 C9 C4 . . 119.1(2) ?
C8 C9 C4 . . 120.9(2) ?
O2 C10 O1 . . 126.3(2) ?
O2 C10 C3 . . 119.9(2) ?
O1 C10 C3 . . 113.8(2) ?
C1 N1 C9 . . 124.7(2) ?
C1 N1 H1A . . 117.6 ?
C9 N1 H1A . . 117.6 ?
C10 O1 Ni1 . . 129.97(18) ?
Ni1 O1W H1 . . 123.7 ?
Ni1 O1W H2 . . 113.0 ?
H1 O1W H2 . . 109.1 ?
Ni1 O2W H3 . . 100.1 ?
Ni1 O2W H4 . . 118.4 ?
H3 O2W H4 . . 101.2 ?
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 2_676 2.007(2) ?
Ni1 O1 . 2.007(2) yes
Ni1 O1W . 2.083(2) yes
Ni1 O1W 2_676 2.083(2) ?
Ni1 O2W . 2.117(2) yes
Ni1 O2W 2_676 2.117(2) ?
C1 O3 . 1.254(3) ?
C1 N1 . 1.351(4) ?
C1 C2 . 1.447(4) ?
C2 C3 . 1.352(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.433(4) ?
C3 C10 . 1.514(3) ?
C4 C9 . 1.405(4) ?
C4 C5 . 1.414(4) ?
C5 C6 . 1.371(4) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.393(5) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.377(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.401(4) ?
C8 H8A . 0.9300 ?
C9 N1 . 1.379(3) ?
C10 O2 . 1.244(3) ?
C10 O1 . 1.250(3) ?
N1 H1A . 0.8600 ?
O1W H1 . 0.8501 ?
O1W H2 . 0.8500 ?
O2W H3 . 0.8500 ?
O2W H4 . 0.8499 ?
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
_geom_hbond_publ_flag
N1 H1A O2W 2_665 0.86 2.18 3.031(3) 173.2 y
O1W H1 O2 1_455 0.85 1.94 2.783(3) 169.4 y
O1W H2 O3 2_675 0.85 1.89 2.722(3) 164.0 y
O2W H3 O2 2_676 0.85 1.90 2.709(3) 158.3 y
O2W H4 O3 1_556 0.85 1.98 2.767(3) 153.9 y
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
O3 C1 C2 C3 . 179.5(3)
N1 C1 C2 C3 . -0.8(4)
C1 C2 C3 C4 . 2.3(4)
C1 C2 C3 C10 . -175.4(2)
C2 C3 C4 C9 . -1.4(4)
C10 C3 C4 C9 . 176.2(2)
C2 C3 C4 C5 . 178.6(3)
C10 C3 C4 C5 . -3.7(4)
C9 C4 C5 C6 . 1.3(4)
C3 C4 C5 C6 . -178.7(3)
C4 C5 C6 C7 . -0.6(5)
C5 C6 C7 C8 . -0.3(5)
C6 C7 C8 C9 . 0.5(4)
C7 C8 C9 N1 . -180.0(2)
C7 C8 C9 C4 . 0.3(4)
C5 C4 C9 N1 . 179.1(2)
C3 C4 C9 N1 . -0.9(4)
C5 C4 C9 C8 . -1.2(4)
C3 C4 C9 C8 . 178.9(2)
C2 C3 C10 O2 . -69.5(4)
C4 C3 C10 O2 . 112.8(3)
C2 C3 C10 O1 . 109.5(3)
C4 C3 C10 O1 . -68.2(3)
O3 C1 N1 C9 . 178.1(2)
C2 C1 N1 C9 . -1.7(4)
C8 C9 N1 C1 . -177.2(3)
C4 C9 N1 C1 . 2.5(4)
O2 C10 O1 Ni1 . -4.1(4)
C3 C10 O1 Ni1 . 176.92(17)
O1W Ni1 O1 C10 . 115.2(3)
O1W Ni1 O1 C10 2_676 -64.8(3)
O2W Ni1 O1 C10 . -155.7(3)
O2W Ni1 O1 C10 2_676 24.3(3)
