#------------------------------------------------------------------------------
#$Date: 2021-06-08 12:38:01 +0300 (Tue, 08 Jun 2021) $
#$Revision: 266265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563226.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_1563226
loop_
_publ_author_name
'Deka, Himangshu'
'Sarma, Rupam'
'Kumari, Satchi'
'Khare, Alika'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Different geometrical arrangements in carboxylate coordination polymers
 of flexible dicarboxylic acid
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1726
_journal_page_last               1734
_journal_paper_doi               10.1016/j.jssc.2011.05.004
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C29 H27 N3 Ni O8'
_chemical_formula_weight         604.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                90.299(6)
_cell_angle_beta                 94.313(6)
_cell_angle_gamma                103.408(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0066(8)
_cell_length_b                   10.7658(10)
_cell_length_c                   15.4196(15)
_cell_measurement_reflns_used    1054
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.33
_cell_volume                     1449.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8123
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1057P)²+0.4853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2247
_reflns_number_gt                2478
_reflns_number_total             4632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1726.cif
_cod_data_source_block           ni4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      P-1
_cod_database_code               1563226
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1438(9) 0.1511(7) 0.1184(6) 0.055(2) Uani 1 1 d . . .
C2 C 0.0146(9) 0.0336(7) 0.1284(6) 0.057(2) Uani 1 1 d . . .
H2A H -0.0769 0.0460 0.0957 0.068 Uiso 1 1 calc R . .
H2B H 0.0420 -0.0396 0.1026 0.068 Uiso 1 1 calc R . .
C3 C 0.0837(9) -0.0373(7) 0.2695(6) 0.053(2) Uani 1 1 d . . .
C4 C 0.0529(10) -0.0419(7) 0.3569(6) 0.058(2) Uani 1 1 d . . .
H4 H -0.0361 -0.0216 0.3732 0.070 Uiso 1 1 calc R . .
C5 C 0.1505(11) -0.0755(7) 0.4178(6) 0.065(2) Uani 1 1 d . . .
H5 H 0.1299 -0.0758 0.4760 0.078 Uiso 1 1 calc R . .
C6 C 0.2846(10) -0.1103(7) 0.3936(6) 0.059(2) Uani 1 1 d . . .
C7 C 0.3963(12) -0.1425(8) 0.4565(6) 0.074(3) Uani 1 1 d . . .
H7 H 0.3847 -0.1358 0.5156 0.089 Uiso 1 1 calc R . .
C8 C 0.5169(11) -0.1821(8) 0.4298(7) 0.077(3) Uani 1 1 d . . .
H8 H 0.5840 -0.2076 0.4710 0.093 Uiso 1 1 calc R . .
C9 C 0.5442(9) -0.1861(7) 0.3408(6) 0.056(2) Uani 1 1 d . . .
C10 C 0.4447(9) -0.1503(6) 0.2798(6) 0.052(2) Uani 1 1 d . . .
H10 H 0.4626 -0.1520 0.2212 0.063 Uiso 1 1 calc R . .
C11 C 0.3141(8) -0.1107(6) 0.3053(5) 0.0451(18) Uani 1 1 d . . .
C12 C 0.2111(8) -0.0726(6) 0.2441(5) 0.0469(19) Uani 1 1 d . . .
H12 H 0.2294 -0.0712 0.1855 0.056 Uiso 1 1 calc R . .
C13 C 0.6964(9) -0.2468(8) 0.2372(7) 0.072(3) Uani 1 1 d . . .
H13A H 0.7996 -0.2583 0.2343 0.086 Uiso 1 1 calc R . .
H13B H 0.6896 -0.1701 0.2060 0.086 Uiso 1 1 calc R . .
C14 C 0.5849(9) -0.3603(7) 0.1913(6) 0.052(2) Uani 1 1 d . . .
C15 C 0.5422(9) 0.2015(7) 0.2063(6) 0.064(2) Uani 1 1 d . . .
H15 H 0.4702 0.1639 0.1617 0.076 Uiso 1 1 calc R . .
C16 C 0.6679(10) 0.1503(8) 0.2234(6) 0.067(3) Uani 1 1 d . . .
H16 H 0.6789 0.0798 0.1916 0.081 Uiso 1 1 calc R . .
C17 C 0.7762(10) 0.2052(8) 0.2882(6) 0.068(2) Uani 1 1 d . . .
H17 H 0.8634 0.1742 0.3007 0.082 Uiso 1 1 calc R . .
C18 C 0.7521(10) 0.3069(9) 0.3338(6) 0.071(3) Uani 1 1 d . . .
H18 H 0.8229 0.3455 0.3786 0.085 Uiso 1 1 calc R . .
C19 C 0.6225(10) 0.3527(8) 0.3133(5) 0.062(2) Uani 1 1 d . . .
H19 H 0.6083 0.4218 0.3454 0.075 Uiso 1 1 calc R . .
C20 C 0.2110(10) 0.5929(8) 0.1044(5) 0.063(2) Uani 1 1 d . . .
H20 H 0.3126 0.6235 0.0925 0.075 Uiso 1 1 calc R . .
C21 C 0.1029(12) 0.6585(8) 0.0719(6) 0.075(3) Uani 1 1 d . . .
H21 H 0.1319 0.7318 0.0397 0.090 Uiso 1 1 calc R . .
C22 C -0.0480(12) 0.6118(10) 0.0885(6) 0.078(3) Uani 1 1 d . . .
H22 H -0.1232 0.6527 0.0675 0.094 Uiso 1 1 calc R . .
C23 C -0.0842(11) 0.5060(10) 0.1358(6) 0.078(3) Uani 1 1 d . . .
H23 H -0.1851 0.4726 0.1479 0.093 Uiso 1 1 calc R . .
C24 C 0.0303(10) 0.4472(9) 0.1661(6) 0.069(2) Uani 1 1 d . . .
H24 H 0.0036 0.3742 0.1988 0.083 Uiso 1 1 calc R . .
C25 C 0.2175(8) 0.2929(7) 0.3711(5) 0.0497(19) Uani 1 1 d . . .
H25 H 0.2184 0.2149 0.3451 0.060 Uiso 1 1 calc R . .
C26 C 0.1666(9) 0.2934(8) 0.4532(5) 0.061(2) Uani 1 1 d . . .
H26 H 0.1349 0.2170 0.4818 0.073 Uiso 1 1 calc R . .
C27 C 0.1632(11) 0.4042(10) 0.4915(6) 0.081(3) Uani 1 1 d . . .
H27 H 0.1311 0.4067 0.5473 0.097 Uiso 1 1 calc R . .
C28 C 0.2084(12) 0.5146(9) 0.4462(7) 0.092(3) Uani 1 1 d . . .
H28 H 0.2044 0.5930 0.4703 0.110 Uiso 1 1 calc R . .
C29 C 0.2592(10) 0.5080(8) 0.3654(5) 0.066(2) Uani 1 1 d . . .
H29 H 0.2908 0.5834 0.3358 0.079 Uiso 1 1 calc R . .
N1 N 0.5171(7) 0.3018(5) 0.2495(4) 0.0473(16) Uani 1 1 d . . .
N2 N 0.1756(7) 0.4898(6) 0.1510(4) 0.0510(16) Uani 1 1 d . . .
N3 N 0.2654(6) 0.3989(5) 0.3274(4) 0.0429(15) Uani 1 1 d . . .
Ni1 Ni 0.34267(11) 0.39361(8) 0.20280(6) 0.0428(4) Uani 1 1 d . . .
O1 O 0.1888(5) 0.2221(4) 0.1844(3) 0.0507(13) Uani 1 1 d . . .
O2 O 0.1924(8) 0.1693(6) 0.0447(4) 0.090(2) Uani 1 1 d . . .
O3 O 0.5953(7) -0.3695(6) 0.1115(5) 0.0805(19) Uani 1 1 d . . .
O4 O 0.4951(5) -0.4352(4) 0.2347(3) 0.0475(13) Uani 1 1 d . . .
O5 O -0.0204(6) 0.0049(5) 0.2150(4) 0.0543(14) Uani 1 1 d . . .
O6 O 0.6716(6) -0.2284(5) 0.3252(5) 0.0745(18) Uani 1 1 d . . .
O7 O 0.4068(15) 0.0797(13) 0.9543(7) 0.218(6) Uani 1 1 d . . .
O8 O 0.4326(9) 0.3890(7) 0.0832(4) 0.0723(17) Uani 1 1 d D . .
H8A H 0.464(16) 0.467(3) 0.092(10) 0.19(7) Uiso 1 1 d D . .
H8B H 0.370(12) 0.372(13) 0.041(6) 0.17(7) Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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 C1 O1 126.1(8) . .
O2 C1 C2 116.9(7) . .
O1 C1 C2 117.0(8) . .
O5 C2 C1 115.2(6) . .
O5 C2 H2A 108.5 . .
C1 C2 H2A 108.5 . .
O5 C2 H2B 108.5 . .
C1 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
C12 C3 O5 125.0(8) . .
C12 C3 C4 120.1(8) . .
O5 C3 C4 114.9(7) . .
C5 C4 C3 120.8(8) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 120.4(8) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C11 C6 C5 119.4(8) . .
C11 C6 C7 117.8(8) . .
C5 C6 C7 122.8(8) . .
C8 C7 C6 120.3(9) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 121.8(9) . .
C7 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
O6 C9 C10 126.5(8) . .
O6 C9 C8 114.1(8) . .
C10 C9 C8 119.4(8) . .
C9 C10 C11 120.5(8) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C6 C11 C12 118.3(7) . .
C6 C11 C10 120.1(7) . .
C12 C11 C10 121.6(7) . .
C3 C12 C11 120.9(7) . .
C3 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
O6 C13 C14 114.6(7) . .
O6 C13 H13A 108.6 . .
C14 C13 H13A 108.6 . .
O6 C13 H13B 108.6 . .
C14 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
O4 C14 O3 125.8(8) . .
O4 C14 C13 119.1(9) . .
O3 C14 C13 115.1(8) . .
N1 C15 C16 124.3(8) . .
N1 C15 H15 117.8 . .
C16 C15 H15 117.8 . .
C17 C16 C15 118.7(8) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C18 C17 C16 118.0(8) . .
C18 C17 H17 121.0 . .
C16 C17 H17 121.0 . .
C17 C18 C19 120.1(8) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
N1 C19 C18 122.8(8) . .
N1 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
N2 C20 C21 122.9(8) . .
N2 C20 H20 118.6 . .
C21 C20 H20 118.6 . .
C22 C21 C20 118.4(9) . .
C22 C21 H21 120.8 . .
C20 C21 H21 120.8 . .
C23 C22 C21 118.7(9) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
C22 C23 C24 119.3(9) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
N2 C24 C23 123.3(9) . .
N2 C24 H24 118.4 . .
C23 C24 H24 118.4 . .
N3 C25 C26 122.9(7) . .
N3 C25 H25 118.6 . .
C26 C25 H25 118.6 . .
C27 C26 C25 119.6(8) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 118.2(8) . .
C26 C27 H27 120.9 . .
C28 C27 H27 120.9 . .
C29 C28 C27 119.4(8) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
N3 C29 C28 122.9(8) . .
N3 C29 H29 118.6 . .
C28 C29 H29 118.6 . .
C15 N1 C19 116.1(7) . .
C15 N1 Ni1 120.8(5) . .
C19 N1 Ni1 122.2(5) . .
C20 N2 C24 117.5(7) . .
C20 N2 Ni1 122.4(6) . .
C24 N2 Ni1 120.1(6) . .
C29 N3 C25 117.0(7) . .
C29 N3 Ni1 121.4(5) . .
C25 N3 Ni1 121.6(5) . .
O1 Ni1 O4 174.2(2) . 1_565
O1 Ni1 O8 95.0(3) . .
O4 Ni1 O8 90.5(3) 1_565 .
O1 Ni1 N3 86.8(2) . .
O4 Ni1 N3 87.6(2) 1_565 .
O8 Ni1 N3 176.4(3) . .
O1 Ni1 N1 91.2(2) . .
O4 Ni1 N1 87.4(2) 1_565 .
O8 Ni1 N1 85.3(3) . .
N3 Ni1 N1 91.6(2) . .
O1 Ni1 N2 90.4(2) . .
O4 Ni1 N2 91.2(2) 1_565 .
O8 Ni1 N2 92.1(3) . .
N3 Ni1 N2 91.0(2) . .
N1 Ni1 N2 177.0(2) . .
C1 O1 Ni1 132.2(5) . .
C14 O4 Ni1 132.1(5) . 1_545
C3 O5 C2 118.7(6) . .
C9 O6 C13 116.7(7) . .
Ni1 O8 H8A 84(10) . .
Ni1 O8 H8B 116(10) . .
H8A O8 H8B 113(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.249(9) .
C1 O1 1.252(8) .
C1 C2 1.525(10) .
C2 O5 1.414(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C12 1.372(10) .
C3 O5 1.369(9) .
C3 C4 1.395(10) .
C4 C5 1.346(11) .
C4 H4 0.9300 .
C5 C6 1.420(11) .
C5 H5 0.9300 .
C6 C11 1.407(10) .
C6 C7 1.445(11) .
C7 C8 1.345(12) .
C7 H7 0.9300 .
C8 C9 1.415(12) .
C8 H8 0.9300 .
C9 O6 1.366(9) .
C9 C10 1.369(10) .
C10 C11 1.421(10) .
C10 H10 0.9300 .
C11 C12 1.404(10) .
C12 H12 0.9300 .
C13 O6 1.411(10) .
C13 C14 1.522(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O4 1.239(9) .
C14 O3 1.246(9) .
C15 N1 1.338(9) .
C15 C16 1.379(10) .
C15 H15 0.9300 .
C16 C17 1.371(11) .
C16 H16 0.9300 .
C17 C18 1.365(11) .
C17 H17 0.9300 .
C18 C19 1.385(10) .
C18 H18 0.9300 .
C19 N1 1.335(9) .
C19 H19 0.9300 .
C20 N2 1.316(9) .
C20 C21 1.395(10) .
C20 H20 0.9300 .
C21 C22 1.380(13) .
C21 H21 0.9300 .
C22 C23 1.344(12) .
C22 H22 0.9300 .
C23 C24 1.384(11) .
C23 H23 0.9300 .
C24 N2 1.322(10) .
C24 H24 0.9300 .
C25 N3 1.328(8) .
C25 C26 1.379(10) .
C25 H25 0.9300 .
C26 C27 1.337(11) .
C26 H26 0.9300 .
C27 C28 1.376(12) .
C27 H27 0.9300 .
C28 C29 1.366(11) .
C28 H28 0.9300 .
C29 N3 1.324(9) .
C29 H29 0.9300 .
N1 Ni1 2.126(6) .
N2 Ni1 2.127(6) .
N3 Ni1 2.097(6) .
Ni1 O1 2.040(5) .
Ni1 O4 2.059(5) 1_565
Ni1 O8 2.074(7) .
O4 Ni1 2.059(5) 1_545
O8 H8A 0.83(4) .
O8 H8B 0.82(7) .
