#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510178.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_4510178
loop_
_publ_author_name
'Liu, Bo'
'Wei, Lei'
'Li, Nan-nan'
'Wu, Wei-Ping'
'Miao, Hui'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Solvent/Temperature and Dipyridyl Ligands Induced Diverse Coordination
 Polymers Based on 3-(2′,5′-Dicarboxylphenyl)pyridine
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1110
_journal_paper_doi               10.1021/cg401599x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C13 H11 N Ni O6'
_chemical_formula_weight         335.94
_chemical_name_systematic
; 
 ? 
;
_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                111.7300(10)
_cell_angle_beta                 101.4860(10)
_cell_angle_gamma                96.8740(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0670(6)
_cell_length_b                   9.5235(9)
_cell_length_c                   10.4625(9)
_cell_measurement_reflns_used    1814
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.072
_cell_measurement_theta_min      2.475
_cell_volume                     626.38(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3175
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.7644
_exptl_absorpt_correction_T_min  0.7130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2206
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0308
_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)+(0.0420P)²+0.5026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                2033
_reflns_number_total             2206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401599x_si_002.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C13H11NNiO6
_cod_database_code               4510178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.48535(5) 0.01488(3) 0.21336(3) 0.02038(13) Uani 1 1 d .
C1 C 0.6651(4) 0.2166(3) 0.0986(3) 0.0221(5) Uani 1 1 d .
C2 C 0.9787(4) 0.4287(3) 0.2260(3) 0.0233(5) Uani 1 1 d .
H2 H 1.0288 0.3716 0.2750 0.028 Uiso 1 1 calc R
C3 C 1.0885(4) 0.5737(3) 0.2542(3) 0.0202(5) Uani 1 1 d .
C4 C 1.0077(4) 0.6622(3) 0.1836(3) 0.0205(5) Uani 1 1 d .
C5 C 0.8253(4) 0.5994(3) 0.0834(3) 0.0234(5) Uani 1 1 d .
H5 H 0.7716 0.6573 0.0366 0.028 Uiso 1 1 calc R
C6 C 0.7221(4) 0.4527(3) 0.0518(3) 0.0229(6) Uani 1 1 d .
H6 H 0.6034 0.4111 -0.0190 0.027 Uiso 1 1 calc R
C7 C 0.7948(4) 0.3676(3) 0.1253(3) 0.0210(5) Uani 1 1 d .
C8 C 0.1139(4) -0.1813(3) 0.2015(3) 0.0232(6) Uani 1 1 d .
C9 C 0.6824(4) 0.2457(3) 0.5113(3) 0.0273(6) Uani 1 1 d .
H9 H 0.7892 0.2027 0.4893 0.033 Uiso 1 1 calc R
C10 C 0.7142(4) 0.3694(3) 0.6416(3) 0.0250(6) Uani 1 1 d .
C11 C 0.5558(4) 0.4368(3) 0.6703(3) 0.0338(7) Uani 1 1 d .
H11 H 0.5727 0.5242 0.7537 0.041 Uiso 1 1 calc R
C12 C 0.3707(4) 0.3720(4) 0.5725(3) 0.0385(7) Uani 1 1 d .
H12 H 0.2615 0.4138 0.5905 0.046 Uiso 1 1 calc R
C13 C 0.3530(4) 0.2451(3) 0.4492(3) 0.0307(6) Uani 1 1 d .
H13 H 0.2283 0.1992 0.3863 0.037 Uiso 1 1 calc R
N1 N 0.5055(3) 0.1846(3) 0.4153(2) 0.0263(5) Uani 1 1 d .
O1 O 0.6989(3) 0.1651(2) 0.1934(2) 0.0284(4) Uani 1 1 d .
O2 O 0.4754(3) -0.1570(2) 0.01343(19) 0.0267(4) Uani 1 1 d .
O3 O 0.2989(3) -0.1503(2) 0.23698(19) 0.0256(4) Uani 1 1 d .
O4 O 0.0070(3) -0.0941(2) 0.1732(3) 0.0397(5) Uani 1 1 d .
O1W O 0.7101(3) -0.0682(2) 0.3019(2) 0.0292(4) Uani 1 1 d D
O2W O 0.2585(3) 0.0994(2) 0.1271(2) 0.0323(5) Uani 1 1 d D
H2WA H 0.155(3) 0.035(3) 0.116(2) 0.039 Uiso 1 1 d D
H2WB H 0.2673(18) 0.0953(12) 0.0462(12) 0.039 Uiso 1 1 d D
H1WA H 0.8027 -0.0778 0.2614 0.039 Uiso 1 1 d RD
H1WB H 0.6629 -0.1534 0.3015 0.039 Uiso 1 1 d RD
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
O3 Ni1 O1 172.81(7) . .
O3 Ni1 O1W 85.49(7) . .
O1 Ni1 O1W 87.59(8) . .
O3 Ni1 O2W 94.17(8) . .
O1 Ni1 O2W 92.77(8) . .
O1W Ni1 O2W 179.19(8) . .
O3 Ni1 N1 93.97(8) . .
O1 Ni1 N1 88.03(8) . .
O1W Ni1 N1 90.25(8) . .
O2W Ni1 N1 89.03(8) . .
O3 Ni1 O2 86.47(7) . .
O1 Ni1 O2 91.28(7) . .
O1W Ni1 O2 87.71(8) . .
O2W Ni1 O2 93.01(8) . .
N1 Ni1 O2 177.88(8) . .
O1 C1 O2 125.4(2) . 2_655
O1 C1 C7 117.3(2) . .
O2 C1 C7 117.2(2) 2_655 .
C3 C2 C7 121.3(2) . .
C2 C3 C4 118.9(2) . .
C2 C3 C10 119.0(2) . 2_766
C4 C3 C10 122.0(2) . 2_766
C5 C4 C3 119.0(2) . .
C5 C4 C8 116.8(2) . 1_665
C3 C4 C8 124.1(2) . 1_665
C6 C5 C4 121.5(2) . .
C5 C6 C7 120.2(2) . .
C6 C7 C2 119.0(2) . .
C6 C7 C1 117.8(2) . .
C2 C7 C1 123.1(2) . .
O3 C8 O4 125.0(2) . .
O3 C8 C4 118.4(2) . 1_445
O4 C8 C4 116.6(2) . 1_445
N1 C9 C10 123.5(3) . .
C11 C10 C9 117.6(3) . .
C11 C10 C3 121.7(2) . 2_766
C9 C10 C3 120.7(2) . 2_766
C10 C11 C12 119.2(3) . .
C13 C12 C11 118.6(3) . .
N1 C13 C12 123.2(3) . .
C13 N1 C9 117.7(2) . .
C13 N1 Ni1 122.71(18) . .
C9 N1 Ni1 119.34(18) . .
C1 O1 Ni1 121.71(17) . .
C1 O2 Ni1 128.94(17) 2_655 .
C8 O3 Ni1 128.05(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O3 2.0479(17) .
Ni1 O1 2.0487(18) .
Ni1 O1W 2.0650(19) .
Ni1 O2W 2.075(2) .
Ni1 N1 2.096(2) .
Ni1 O2 2.1070(18) .
C1 O1 1.256(3) .
C1 O2 1.261(3) 2_655
C1 C7 1.507(3) .
C2 C3 1.395(4) .
C2 C7 1.399(4) .
C3 C4 1.411(4) .
C3 C10 1.484(4) 2_766
C4 C5 1.390(4) .
C4 C8 1.513(3) 1_665
C5 C6 1.382(3) .
C6 C7 1.385(4) .
C8 O3 1.252(3) .
C8 O4 1.261(3) .
C8 C4 1.513(3) 1_445
C9 N1 1.343(3) .
C9 C10 1.386(4) .
C10 C11 1.385(4) .
C10 C3 1.484(4) 2_766
C11 C12 1.395(4) .
C12 C13 1.373(4) .
C13 N1 1.330(4) .
O2 C1 1.261(3) 2_655
