#------------------------------------------------------------------------------
#$Date: 2021-04-27 10:41:45 +0300 (Tue, 27 Apr 2021) $
#$Revision: 264575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562134.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_1562134
loop_
_publ_author_name
'Liu, Jiancai'
'Zhang, Yudong'
'Shang, Sensen'
'Li, Yanzhou'
'Chen, Lijuan'
'Zhao, Junwei'
_publ_section_title
;
 Syntheses, structures and properties of three metal--organic complexes
 containing 2,2′-dipyridyl-5,5′-dicarboxylate ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              5
_journal_page_last               13
_journal_paper_doi               10.1016/j.jssc.2014.09.006
_journal_volume                  221
_journal_year                    2015
_chemical_formula_sum            'C12 H10 N2 Ni O6'
_chemical_formula_weight         336.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 129.965(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9004(16)
_cell_length_b                   8.3490(11)
_cell_length_c                   16.2815(16)
_cell_measurement_reflns_used    2171
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.23
_cell_volume                     1239.8(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II '
_diffrn_measurement_method       'ω scans'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6101
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.7103
_exptl_absorpt_correction_T_min  0.5468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0298
_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)+(0.0526P)²+0.9804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                1915
_reflns_number_total             2171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-221-5.CIF
_cod_data_source_block           q
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1562134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.69225(3) -0.43242(4) 0.20115(3) 0.01928(15) Uani 1 1 d . . .
O1 O 0.4270(3) -0.1925(3) -0.02403(17) 0.0437(6) Uani 1 1 d . . .
O1W O 0.5164(2) -0.5844(2) 0.10810(16) 0.0282(5) Uani 1 1 d . . .
O2 O 0.5664(2) -0.2327(3) 0.15270(16) 0.0365(5) Uani 1 1 d . . .
O2W O 0.2445(5) 0.5647(4) 0.2298(3) 0.0959(13) Uani 1 1 d . . .
O3 O -0.1633(2) 0.3774(2) 0.22979(15) 0.0266(4) Uani 1 1 d . . .
O4 O -0.2593(2) 0.5450(2) 0.09560(15) 0.0256(4) Uani 1 1 d . . .
N1 N 0.2938(2) 0.0432(3) 0.16684(18) 0.0216(5) Uani 1 1 d . . .
N2 N 0.1214(2) 0.1983(3) 0.18737(17) 0.0207(5) Uani 1 1 d . . .
C1 C 0.4642(3) -0.1682(3) 0.0657(2) 0.0247(6) Uani 1 1 d . . .
C2 C 0.3670(3) -0.0556(3) 0.0697(2) 0.0236(6) Uani 1 1 d . . .
C3 C 0.3829(3) -0.0448(3) 0.1617(2) 0.0241(6) Uani 1 1 d . . .
H3A H 0.4588 -0.1010 0.2224 0.029 Uiso 1 1 calc R . .
C4 C 0.2576(3) 0.0325(4) -0.0181(2) 0.0325(7) Uani 1 1 d . . .
H4A H 0.2464 0.0309 -0.0801 0.039 Uiso 1 1 calc R . .
C5 C 0.1641(4) 0.1235(4) -0.0142(2) 0.0332(7) Uani 1 1 d . . .
H5A H 0.0890 0.1825 -0.0735 0.040 Uiso 1 1 calc R . .
C6 C 0.1841(3) 0.1255(3) 0.0795(2) 0.0221(6) Uani 1 1 d . . .
C7 C 0.0850(3) 0.2110(3) 0.0904(2) 0.0218(6) Uani 1 1 d . . .
C8 C -0.0377(3) 0.2969(4) 0.0081(2) 0.0283(7) Uani 1 1 d . . .
H8A H -0.0615 0.3048 -0.0585 0.034 Uiso 1 1 calc R . .
C9 C 0.0349(3) 0.2651(3) 0.2029(2) 0.0227(6) Uani 1 1 d . . .
H9A H 0.0586 0.2523 0.2692 0.027 Uiso 1 1 calc R . .
C10 C -0.1241(3) 0.3706(4) 0.0262(2) 0.0288(7) Uani 1 1 d . . .
H10A H -0.2050 0.4313 -0.0273 0.035 Uiso 1 1 calc R . .
C11 C -0.0887(3) 0.3528(3) 0.1250(2) 0.0234(6) Uani 1 1 d . . .
C12 C -0.1763(3) 0.4274(3) 0.1513(2) 0.0234(6) Uani 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 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ni1 O1W 94.19(9) . .
O2 Ni1 N1 91.81(9) . 2_645
O1W Ni1 N1 94.00(8) . 2_645
O2 Ni1 N2 90.87(9) . 2_645
O1W Ni1 N2 171.67(8) . 2_645
N1 Ni1 N2 79.21(8) 2_645 2_645
O2 Ni1 O4 105.77(8) . 1_645
O1W Ni1 O4 91.48(8) . 1_645
N1 Ni1 O4 161.16(8) 2_645 1_645
N2 Ni1 O4 93.52(8) 2_645 1_645
O2 Ni1 O3 166.70(8) . 1_645
O1W Ni1 O3 89.88(8) . 1_645
N1 Ni1 O3 100.54(8) 2_645 1_645
N2 Ni1 O3 86.67(8) 2_645 1_645
O4 Ni1 O3 61.41(7) 1_645 1_645
O2 Ni1 C12 136.49(9) . 1_645
O1W Ni1 C12 91.46(8) . 1_645
N1 Ni1 C12 130.79(9) 2_645 1_645
N2 Ni1 C12 89.42(9) 2_645 1_645
O4 Ni1 C12 30.89(8) 1_645 1_645
O3 Ni1 C12 30.54(8) 1_645 1_645
C1 O2 Ni1 137.03(19) . .
C12 O3 Ni1 88.57(16) . 1_465
C12 O4 Ni1 88.98(16) . 1_465
C3 N1 C6 119.0(2) . .
C3 N1 Ni1 125.80(19) . 2_655
C6 N1 Ni1 115.21(17) . 2_655
C9 N2 C7 119.0(2) . .
C9 N2 Ni1 125.60(18) . 2_655
C7 N2 Ni1 115.38(18) . 2_655
O1 C1 O2 127.9(3) . .
O1 C1 C2 116.4(2) . .
O2 C1 C2 115.5(2) . .
C4 C2 C3 118.0(3) . .
C4 C2 C1 121.6(3) . .
C3 C2 C1 120.3(2) . .
N1 C3 C2 122.7(3) . .
N1 C3 H3A 118.7 . .
C2 C3 H3A 118.7 . .
C2 C4 C5 120.0(3) . .
C2 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C5 C6 118.9(3) . .
C4 C5 H5A 120.6 . .
C6 C5 H5A 120.6 . .
N1 C6 C5 121.4(2) . .
N1 C6 C7 115.2(2) . .
C5 C6 C7 123.4(2) . .
N2 C7 C8 121.2(2) . .
N2 C7 C6 114.9(2) . .
C8 C7 C6 123.9(2) . .
C10 C8 C7 119.3(2) . .
C10 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
N2 C9 C11 123.0(2) . .
N2 C9 H9A 118.5 . .
C11 C9 H9A 118.5 . .
C8 C10 C11 119.1(3) . .
C8 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
C9 C11 C10 118.3(3) . .
C9 C11 C12 119.0(2) . .
C10 C11 C12 122.7(3) . .
O3 C12 O4 121.0(3) . .
O3 C12 C11 120.0(2) . .
O4 C12 C11 119.0(2) . .
O3 C12 Ni1 60.89(14) . 1_465
O4 C12 Ni1 60.13(14) . 1_465
C11 C12 Ni1 175.7(2) . 1_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.032(2) .
Ni1 O1W 2.052(2) .
Ni1 N1 2.057(2) 2_645
Ni1 N2 2.057(2) 2_645
Ni1 O4 2.1435(19) 1_645
Ni1 O3 2.1600(19) 1_645
Ni1 C12 2.472(3) 1_645
O1 C1 1.242(3) .
O2 C1 1.249(3) .
O3 C12 1.256(3) .
O3 Ni1 2.1600(19) 1_465
O4 C12 1.269(3) .
O4 Ni1 2.1435(19) 1_465
N1 C3 1.336(3) .
N1 C6 1.347(4) .
N1 Ni1 2.057(2) 2_655
N2 C9 1.330(3) .
N2 C7 1.347(3) .
N2 Ni1 2.057(2) 2_655
C1 C2 1.523(4) .
C2 C4 1.375(4) .
C2 C3 1.387(4) .
C3 H3A 0.9300 .
C4 C5 1.381(4) .
C4 H4A 0.9300 .
C5 C6 1.385(4) .
C5 H5A 0.9300 .
C6 C7 1.483(4) .
C7 C8 1.389(4) .
C8 C10 1.384(4) .
C8 H8A 0.9300 .
C9 C11 1.382(4) .
C9 H9A 0.9300 .
C10 C11 1.384(4) .
C10 H10A 0.9300 .
C11 C12 1.494(4) .
C12 Ni1 2.472(3) 1_465
