#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:09:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179559 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/28/4502890.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_4502890
loop_
_publ_author_name
'Tripuramallu, Bharat Kumar'
'Manna, Paulami'
'Nagaprasad Reddy, Samala'
'Das, Samar K.'
_publ_section_title
;
 Factors Affecting the Conformational Modulation of Flexible Ligands in
 the Self-Assembly Process of Coordination Polymers: Synthesis, Structural
 Characterization, Magnetic Properties, and Theoretical Studies of
 [Co(pda)(bix)]n, [Ni(pda)(bix)(H2O)]n,
 [Cu(pda)(bix)2(H2O)2]n·8nH2O, [Co2(μ-OH)(pda)(ptz)]n·nH2O,
 [Co(hfipbb)(bix)0.5]n, and [Co(2,6-pydc)(bix)1.5]n·4nH2O
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              777
_journal_paper_doi               10.1021/cg201111r
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C24 H24 N4 Ni O5'
_chemical_formula_sum            'C24 H24 N4 Ni O5'
_chemical_formula_weight         507.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.017(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.655(4)
_cell_length_b                   10.949(6)
_cell_length_c                   23.799(12)
_cell_measurement_reflns_used    8647
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.40
_cell_volume                     2220.9(19)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20453
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0331
_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)+(0.0483P)²+0.9256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3468
_reflns_number_total             3926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201111r_si_001.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2221.0(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4502890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ni1 Ni 0.19106(3) 0.31991(2) 0.011411(10) 0.02923(11) Uani 1 1 d .
O1 O 0.08546(18) 0.17107(13) -0.03645(6) 0.0379(4) Uani 1 1 d .
O2 O -0.06059(17) 0.32916(13) -0.02622(6) 0.0353(3) Uani 1 1 d .
O3 O 0.12553(18) 0.24170(14) 0.08318(6) 0.0396(4) Uani 1 1 d .
N3 N 0.2330(2) 0.40510(16) -0.06218(7) 0.0342(4) Uani 1 1 d .
N2 N 0.4094(2) 0.24500(16) 0.03162(7) 0.0345(4) Uani 1 1 d .
N4 N 0.3362(2) 0.45905(17) -0.13644(7) 0.0348(4) Uani 1 1 d .
N1 N 0.5838(2) 0.10259(17) 0.06060(7) 0.0360(4) Uani 1 1 d .
C3 C 0.4318(3) 0.1319(2) 0.04989(9) 0.0357(5) Uani 1 1 d .
H3 H 0.3514 0.0787 0.0548 0.043 Uiso 1 1 calc R
C18 C -0.1582(3) 0.3033(2) -0.16627(9) 0.0390(5) Uani 1 1 d .
H18 H -0.0798 0.3471 -0.1431 0.047 Uiso 1 1 calc R
C17 C -0.2270(3) 0.2051(2) -0.14409(9) 0.0332(5) Uani 1 1 d .
C23 C 0.1706(3) 0.2729(2) 0.13438(8) 0.0349(5) Uani 1 1 d .
O4 O 0.2424(3) 0.36740(19) 0.15034(7) 0.0695(6) Uani 1 1 d .
C21 C -0.3900(3) 0.1778(2) -0.23650(10) 0.0461(6) Uani 1 1 d .
H21 H -0.4690 0.1343 -0.2595 0.055 Uiso 1 1 calc R
C5 C 0.7235(3) 0.00303(19) 0.14835(9) 0.0338(5) Uani 1 1 d .
C8 C 0.8649(2) 0.0232(2) 0.26273(9) 0.0360(5) Uani 1 1 d .
C16 C -0.1820(3) 0.1609(2) -0.08273(9) 0.0447(6) Uani 1 1 d .
H16A H -0.2726 0.1702 -0.0641 0.054 Uiso 1 1 calc R
H16B H -0.1586 0.0744 -0.0835 0.054 Uiso 1 1 calc R
C12 C 0.2179(3) 0.5393(2) -0.13307(9) 0.0390(5) Uani 1 1 d .
H12 H 0.1867 0.6046 -0.1574 0.047 Uiso 1 1 calc R
C11 C 0.3408(3) 0.3808(2) -0.09308(9) 0.0369(5) Uani 1 1 d .
H11 H 0.4119 0.3167 -0.0857 0.044 Uiso 1 1 calc R
C9 C 0.9124(3) -0.0657(2) 0.22844(9) 0.0391(5) Uani 1 1 d .
H9 H 0.9920 -0.1195 0.2435 0.047 Uiso 1 1 calc R
C4 C 0.6507(3) -0.0111(2) 0.08615(9) 0.0437(6) Uani 1 1 d .
H4A H 0.7302 -0.0397 0.0651 0.052 Uiso 1 1 calc R
H4B H 0.5689 -0.0726 0.0828 0.052 Uiso 1 1 calc R
C10 C 0.8423(3) -0.0753(2) 0.17169(9) 0.0390(5) Uani 1 1 d .
H10 H 0.8759 -0.1355 0.1490 0.047 Uiso 1 1 calc R
C15 C -0.0445(3) 0.2242(2) -0.04662(8) 0.0325(5) Uani 1 1 d .
C19 C -0.2047(3) 0.3378(2) -0.22315(9) 0.0415(5) Uani 1 1 d .
H19 H -0.1560 0.4041 -0.2372 0.050 Uiso 1 1 calc R
C7 C 0.7452(3) 0.1019(2) 0.23944(9) 0.0439(6) Uani 1 1 d .
H7 H 0.7119 0.1620 0.2622 0.053 Uiso 1 1 calc R
C13 C 0.1547(3) 0.5054(2) -0.08731(9) 0.0377(5) Uani 1 1 d .
H13 H 0.0711 0.5441 -0.0748 0.045 Uiso 1 1 calc R
C20 C -0.3213(3) 0.2759(2) -0.25921(9) 0.0373(5) Uani 1 1 d .
C24 C 0.1266(3) 0.1860(2) 0.17917(9) 0.0442(6) Uani 1 1 d .
H24A H 0.0134 0.1767 0.1723 0.053 Uiso 1 1 calc R
H24B H 0.1714 0.1065 0.1739 0.053 Uiso 1 1 calc R
C6 C 0.6747(3) 0.0921(2) 0.18283(9) 0.0420(5) Uani 1 1 d .
H6 H 0.5943 0.1454 0.1679 0.050 Uiso 1 1 calc R
C2 C 0.5567(3) 0.2906(2) 0.03117(10) 0.0421(5) Uani 1 1 d .
H2 H 0.5785 0.3693 0.0201 0.050 Uiso 1 1 calc R
C14 C 0.4469(3) 0.4634(3) -0.17643(9) 0.0458(6) Uani 1 1 d .
H14A H 0.5088 0.3890 -0.1728 0.055 Uiso 1 1 calc R
H14B H 0.5180 0.5316 -0.1667 0.055 Uiso 1 1 calc R
C1 C 0.6653(3) 0.2044(2) 0.04910(10) 0.0436(6) Uani 1 1 d .
H1 H 0.7736 0.2124 0.0529 0.052 Uiso 1 1 calc R
C22 C -0.3438(3) 0.1432(2) -0.18039(9) 0.0434(6) Uani 1 1 d .
H22 H -0.3921 0.0765 -0.1665 0.052 Uiso 1 1 calc R
O5 O 0.2595(2) 0.47961(16) 0.05487(7) 0.0369(4) Uani 1 1 d .
H5A H 0.200(3) 0.544(3) 0.0489(12) 0.059(9) Uiso 1 1 d .
H5B H 0.258(4) 0.464(3) 0.0845(14) 0.071(11) 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 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ni1 O5 92.82(7) . .
N2 Ni1 N3 95.12(7) . .
O5 Ni1 N3 88.00(8) . .
N2 Ni1 O3 90.83(7) . .
O5 Ni1 O3 91.88(7) . .
N3 Ni1 O3 174.04(7) . .
N2 Ni1 O1 96.52(7) . .
O5 Ni1 O1 170.65(6) . .
N3 Ni1 O1 90.83(7) . .
O3 Ni1 O1 88.33(7) . .
N2 Ni1 O2 157.23(6) . .
O5 Ni1 O2 109.93(6) . .
N3 Ni1 O2 86.66(7) . .
O3 Ni1 O2 87.78(6) . .
O1 Ni1 O2 60.73(6) . .
C15 O1 Ni1 92.06(13) . .
C15 O2 Ni1 86.98(12) . .
C23 O3 Ni1 126.94(14) . .
C11 N3 C13 105.29(17) . .
C11 N3 Ni1 128.96(15) . .
C13 N3 Ni1 125.68(14) . .
C3 N2 C2 105.14(18) . .
C3 N2 Ni1 122.28(15) . .
C2 N2 Ni1 132.57(15) . .
C11 N4 C12 106.84(17) . .
C11 N4 C14 125.99(19) . .
C12 N4 C14 126.95(19) . .
C3 N1 C1 106.89(19) . .
C3 N1 C4 126.2(2) . .
C1 N1 C4 126.5(2) . .
N2 C3 N1 111.9(2) . .
C17 C18 C19 120.8(2) . .
C18 C17 C22 117.4(2) . .
C18 C17 C16 124.03(19) . .
C22 C17 C16 118.6(2) . .
O4 C23 O3 125.5(2) . .
O4 C23 C24 118.82(19) . .
O3 C23 C24 115.69(19) . .
C22 C21 C20 121.3(2) . .
C10 C5 C6 118.8(2) . .
C10 C5 C4 119.00(19) . .
C6 C5 C4 122.2(2) . .
C9 C8 C7 118.75(19) . .
C9 C8 C14 120.0(2) . 4_666
C7 C8 C14 121.2(2) . 4_666
C15 C16 C17 116.41(19) . .
C13 C12 N4 106.47(19) . .
N3 C11 N4 111.96(19) . .
C8 C9 C10 120.4(2) . .
N1 C4 C5 112.81(18) . .
C5 C10 C9 121.0(2) . .
O1 C15 O2 120.2(2) . .
O1 C15 C16 119.3(2) . .
O2 C15 C16 120.4(2) . .
C20 C19 C18 121.7(2) . .
C6 C7 C8 120.9(2) . .
C12 C13 N3 109.43(19) . .
C21 C20 C19 117.1(2) . .
C21 C20 C24 121.1(2) . 4_565
C19 C20 C24 121.8(2) . 4_565
C20 C24 C23 115.82(19) 4_666 .
C7 C6 C5 120.1(2) . .
C1 C2 N2 109.9(2) . .
N4 C14 C8 112.12(18) . 4_565
C2 C1 N1 106.1(2) . .
C21 C22 C17 121.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.0390(19) .
Ni1 O5 2.0652(18) .
Ni1 N3 2.0711(18) .
Ni1 O3 2.0760(16) .
Ni1 O1 2.1040(16) .
Ni1 O2 2.2085(18) .
O1 C15 1.252(3) .
O2 C15 1.265(3) .
O3 C23 1.260(2) .
N3 C11 1.312(3) .
N3 C13 1.372(3) .
N2 C3 1.316(3) .
N2 C2 1.371(3) .
N4 C11 1.337(3) .
N4 C12 1.363(3) .
N4 C14 1.464(3) .
N1 C3 1.335(3) .
N1 C1 1.372(3) .
N1 C4 1.461(3) .
C18 C17 1.378(3) .
C18 C19 1.395(3) .
C17 C22 1.387(3) .
C17 C16 1.523(3) .
C23 O4 1.233(3) .
C23 C24 1.526(3) .
C21 C22 1.379(3) .
C21 C20 1.383(3) .
C5 C10 1.380(3) .
C5 C6 1.387(3) .
C5 C4 1.513(3) .
C8 C9 1.378(3) .
C8 C7 1.387(3) .
C8 C14 1.505(3) 4_666
C16 C15 1.510(3) .
C12 C13 1.353(3) .
C9 C10 1.385(3) .
C19 C20 1.383(3) .
C7 C6 1.383(3) .
C20 C24 1.516(3) 4_565
C24 C20 1.516(3) 4_666
C2 C1 1.347(3) .
C14 C8 1.505(3) 4_565
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14B O4 0.97 2.32 3.236(3) 156.6 3_665
C4 H4A O1 0.97 2.34 3.259(3) 158.6 3_655
C10 H10 O1 0.93 2.78 3.542(3) 139.5 3_655
O5 H5A O2 0.87(3) 1.86(3) 2.721(2) 172(3) 3_565
