#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:19:37 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059681
loop_
_publ_author_name
'Nakane, Tomohiro'
'Aoyagi, Shinobu'
'Fujita, Wataru'
_publ_section_title
;
 Magnetic and thermal studies of a coordination polymer:
 bis(glycolato)nickel(ii)
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10519
_journal_page_last               10524
_journal_paper_doi               10.1039/D0NJ01450H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C4 H6 Ni O6'
_chemical_formula_sum            'C4 H6 Ni O6'
_chemical_formula_weight         208.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.242(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   5.1225(10)
_cell_length_b                   7.5180(13)
_cell_length_c                   8.6621(14)
_cell_measurement_reflns_used    1036
_cell_measurement_temperature    92
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      4.10
_cell_volume                     321.85(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      92
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2276
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         4.879
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.992
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             212.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     64
_refine_ls_number_reflns         714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0206P)²+0.1177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                656
_reflns_number_total             714
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0nj01450h1.cif
_cod_data_source_block           200325f1a
_cod_depositor_comments
;Adding full bibliography for 7059680--7059681.cif.

 Adding full bibliography for 7059680--7059681.cif.
;
_cod_database_code               7059681
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.500000 0.500000 0.00495(12) Uani 1 2 d S . P . .
O2 O 0.3250(2) 0.86044(16) 0.14576(15) 0.0083(3) Uani 1 1 d . . . . .
O3 O 0.2349(2) 0.69741(16) 0.51624(15) 0.0079(3) Uani 1 1 d . . . . .
O4 O 0.5333(2) 0.65474(16) 0.31665(15) 0.0077(3) Uani 1 1 d . . . . .
C5 C 0.3519(3) 0.7695(2) 0.2725(2) 0.0071(3) Uani 1 1 d . . . . .
C6 C 0.1554(4) 0.8025(3) 0.3743(2) 0.0112(4) Uani 1 1 d . . . . .
H3 H 0.103(5) 0.680(4) 0.555(3) 0.031(7) Uiso 1 1 d . . . . .
H6A H -0.021(5) 0.765(3) 0.309(3) 0.024(6) Uiso 1 1 d . . . . .
H6B H 0.167(5) 0.936(3) 0.403(3) 0.022(6) Uiso 1 1 d . . . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ni1 O4 180.00(5) . 3_666 ?
O4 Ni1 O3 99.79(5) . 3_666 ?
O4 Ni1 O3 80.21(5) 3_666 3_666 ?
O4 Ni1 O3 80.21(5) . . ?
O4 Ni1 O3 99.79(5) 3_666 . ?
O3 Ni1 O3 180.00(5) 3_666 . ?
O4 Ni1 O2 88.12(5) . 4_676 ?
O4 Ni1 O2 91.88(5) 3_666 4_676 ?
O3 Ni1 O2 88.16(5) 3_666 4_676 ?
O3 Ni1 O2 91.84(5) . 4_676 ?
O4 Ni1 O2 91.88(5) . 2_545 ?
O4 Ni1 O2 88.12(5) 3_666 2_545 ?
O3 Ni1 O2 91.84(5) 3_666 2_545 ?
O3 Ni1 O2 88.16(5) . 2_545 ?
O2 Ni1 O2 180.0 4_676 2_545 ?
C5 O2 Ni1 132.94(11) . 2 ?
C6 O3 Ni1 112.78(11) . . ?
C6 O3 H3 110.8(19) . . ?
Ni1 O3 H3 122.1(19) . . ?
C5 O4 Ni1 115.45(11) . . ?
O4 C5 O2 122.59(16) . . ?
O4 C5 C6 119.05(15) . . ?
O2 C5 C6 118.36(15) . . ?
O3 C6 C5 109.05(14) . . ?
O3 C6 H6A 110.8(15) . . ?
C5 C6 H6A 105.6(15) . . ?
O3 C6 H6B 110.2(15) . . ?
C5 C6 H6B 107.0(14) . . ?
H6A C6 H6B 114(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O4 2.0118(12) . ?
Ni1 O4 2.0118(12) 3_666 ?
Ni1 O3 2.0412(13) 3_666 ?
Ni1 O3 2.0412(13) . ?
Ni1 O2 2.0885(12) 4_676 ?
Ni1 O2 2.0885(12) 2_545 ?
O2 C5 1.269(2) . ?
O3 C6 1.428(2) . ?
O3 H3 0.84(3) . ?
O4 C5 1.252(2) . ?
C5 C6 1.523(3) . ?
C6 H6A 0.97(2) . ?
C6 H6B 1.04(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O2 . . 4_576 2.664(2) 0.84(3) 1.83(3) 178(3) 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O4 C5 O2 -170.37(12) . . . . ?
Ni1 O4 C5 C6 9.81(19) . . . . ?
Ni1 O2 C5 O4 158.48(12) 2 . . . ?
Ni1 O2 C5 C6 -21.7(2) 2 . . . ?
Ni1 O3 C6 C5 -16.03(17) . . . . ?
O4 C5 C6 O3 4.4(2) . . . . ?
O2 C5 C6 O3 -175.38(14) . . . . ?
