#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:09:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179559 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/28/4502891.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_4502891
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         'C38 H56 Cu N8 O14'
_chemical_formula_sum            'C38 H56 Cu N8 O14'
_chemical_formula_weight         912.46
_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                101.575(6)
_cell_angle_beta                 90.785(6)
_cell_angle_gamma                101.798(7)
_cell_formula_units_Z            1
_cell_length_a                   8.370(4)
_cell_length_b                   10.357(5)
_cell_length_c                   13.037(6)
_cell_measurement_reflns_used    6466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.32
_cell_volume                     1082.0(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10277
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.8455
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             481
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0433
_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)+(0.0508P)²+0.3558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                3429
_reflns_number_total             3767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201111r_si_001.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               4502891
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
C1 C -0.1404(3) 0.3071(2) -0.20152(18) 0.0461(6) Uani 1 1 d .
H1 H -0.2372 0.2754 -0.1718 0.055 Uiso 1 1 calc R
C2 C -0.1032(3) 0.2616(2) -0.30077(18) 0.0450(6) Uani 1 1 d .
H2 H -0.1674 0.1938 -0.3512 0.054 Uiso 1 1 calc R
C3 C 0.0957(3) 0.4198(3) -0.22047(18) 0.0522(6) Uani 1 1 d .
H3 H 0.1956 0.4809 -0.2073 0.063 Uiso 1 1 calc R
C4 C 0.1558(3) 0.3148(4) -0.39907(19) 0.0692(9) Uani 1 1 d .
H4A H 0.2305 0.2605 -0.3827 0.083 Uiso 1 1 calc R
H4B H 0.2204 0.4016 -0.4054 0.083 Uiso 1 1 calc R
C5 C -0.1118(3) 0.2595(3) 0.09349(18) 0.0480(6) Uani 1 1 d .
H5 H -0.2092 0.2857 0.1120 0.058 Uiso 1 1 calc R
C6 C 0.1210(3) 0.2527(3) 0.03013(19) 0.0484(6) Uani 1 1 d .
H6 H 0.2159 0.2736 -0.0049 0.058 Uiso 1 1 calc R
C7 C 0.0826(3) 0.1481(3) 0.07868(19) 0.0501(6) Uani 1 1 d .
H7 H 0.1457 0.0854 0.0845 0.060 Uiso 1 1 calc R
C8 C -0.1518(3) 0.0715(3) 0.18865(19) 0.0543(7) Uani 1 1 d .
H8A H -0.1390 -0.0209 0.1673 0.065 Uiso 1 1 calc R
H8B H -0.2677 0.0715 0.1849 0.065 Uiso 1 1 calc R
C9 C -0.0827(3) 0.1281(2) 0.29936(18) 0.0428(5) Uani 1 1 d .
C10 C -0.1269(3) 0.2408(3) 0.35779(19) 0.0517(6) Uani 1 1 d .
H10 H -0.2074 0.2770 0.3311 0.062 Uiso 1 1 calc R
C11 C -0.0524(3) 0.2995(3) 0.45506(19) 0.0537(6) Uani 1 1 d .
H11 H -0.0819 0.3762 0.4932 0.064 Uiso 1 1 calc R
C12 C 0.0651(3) 0.2469(3) 0.49736(17) 0.0484(6) Uani 1 1 d .
C13 C 0.1055(3) 0.1326(3) 0.44026(19) 0.0551(7) Uani 1 1 d .
H13 H 0.1822 0.0938 0.4683 0.066 Uiso 1 1 calc R
C14 C 0.0330(4) 0.0752(3) 0.3416(2) 0.0557(7) Uani 1 1 d .
H14 H 0.0634 -0.0010 0.3032 0.067 Uiso 1 1 calc R
C15 C 0.4632(3) 0.3935(3) 0.20732(17) 0.0432(6) Uani 1 1 d .
C16 C 0.3384(3) 0.3974(3) 0.29101(17) 0.0465(6) Uani 1 1 d .
H16A H 0.2655 0.4549 0.2782 0.056 Uiso 1 1 calc R
H16B H 0.2734 0.3073 0.2869 0.056 Uiso 1 1 calc R
C17 C 0.4209(3) 0.4500(2) 0.39925(17) 0.0393(5) Uani 1 1 d .
C18 C 0.4955(3) 0.3700(2) 0.44931(18) 0.0445(6) Uani 1 1 d .
H18 H 0.4937 0.2815 0.4157 0.053 Uiso 1 1 calc R
C19 C 0.4277(3) 0.5814(2) 0.45211(18) 0.0442(5) Uani 1 1 d .
H19 H 0.3795 0.6379 0.4205 0.053 Uiso 1 1 calc R
O3 O 0.3075(2) 0.5571(2) 0.00405(17) 0.0603(5) Uani 1 1 d .
Cu1 Cu 0.0000 0.5000 0.0000 0.04243(15) Uani 1 2 d S
N1 N -0.0152(2) 0.4064(2) -0.15147(13) 0.0434(5) Uani 1 1 d .
N2 N 0.0477(2) 0.3351(2) -0.31209(14) 0.0467(5) Uani 1 1 d .
N3 N -0.0016(2) 0.3239(2) 0.04037(14) 0.0440(5) Uani 1 1 d .
N4 N -0.0675(2) 0.1525(2) 0.11771(14) 0.0450(5) Uani 1 1 d .
O1 O 0.5295(3) 0.2954(2) 0.18803(16) 0.0689(6) Uani 1 1 d .
O2 O 0.4962(2) 0.49188(17) 0.16264(13) 0.0515(4) Uani 1 1 d .
O5 O 0.3933(4) 0.0422(3) 0.2185(3) 0.1171(12) Uani 1 1 d .
O4 O 0.5965(4) 0.7754(3) 0.2244(3) 0.1071(11) Uani 1 1 d .
O7 O 0.5051(5) 0.8723(4) 0.0422(3) 0.1189(14) Uani 1 1 d .
O6 O 0.5311(7) 0.0580(4) 0.6085(4) 0.1368(13) Uani 1 1 d .
H3B H 0.342(4) 0.533(3) 0.049(3) 0.072(11) Uiso 1 1 d .
H3A H 0.364(4) 0.536(3) -0.045(2) 0.061(9) Uiso 1 1 d .
H6A H 0.547(11) 0.012(9) 0.658(7) 0.27(5) Uiso 1 1 d .
H6B H 0.435(6) 0.021(4) 0.584(4) 0.103(17) Uiso 1 1 d .
H5A H 0.433(6) 0.106(4) 0.207(4) 0.12(2) Uiso 1 1 d .
H4C H 0.562(5) 0.712(3) 0.221(3) 0.068(12) Uiso 1 1 d .
H7A H 0.486(6) 0.821(4) 0.017(4) 0.093(18) 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'
Cu Cu 0.3201 1.2651 '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'
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
C2 C1 N1 109.8(2) . .
C2 C1 H1 125.1 . .
N1 C1 H1 125.1 . .
C1 C2 N2 106.0(2) . .
C1 C2 H2 127.0 . .
N2 C2 H2 127.0 . .
N1 C3 N2 111.6(2) . .
N1 C3 H3 124.2 . .
N2 C3 H3 124.2 . .
N2 C4 C12 113.4(2) . 1_554
N2 C4 H4A 108.9 . .
C12 C4 H4A 108.9 1_554 .
N2 C4 H4B 108.9 . .
C12 C4 H4B 108.9 1_554 .
H4A C4 H4B 107.7 . .
N3 C5 N4 112.0(2) . .
N3 C5 H5 124.0 . .
N4 C5 H5 124.0 . .
C7 C6 N3 109.5(2) . .
C7 C6 H6 125.2 . .
N3 C6 H6 125.2 . .
C6 C7 N4 106.4(2) . .
C6 C7 H7 126.8 . .
N4 C7 H7 126.8 . .
N4 C8 C9 110.15(19) . .
N4 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
N4 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
C14 C9 C10 118.6(2) . .
C14 C9 C8 120.8(2) . .
C10 C9 C8 120.4(2) . .
C11 C10 C9 120.2(2) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 121.2(2) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 C11 118.4(2) . .
C13 C12 C4 119.5(2) . 1_556
C11 C12 C4 122.0(2) . 1_556
C12 C13 C14 120.3(2) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C9 C14 C13 121.2(2) . .
C9 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
O1 C15 O2 123.3(2) . .
O1 C15 C16 118.7(2) . .
O2 C15 C16 118.0(2) . .
C17 C16 C15 111.21(19) . .
C17 C16 H16A 109.4 . .
C15 C16 H16A 109.4 . .
C17 C16 H16B 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C18 C17 C19 117.2(2) . .
C18 C17 C16 121.5(2) . .
C19 C17 C16 121.3(2) . .
C19 C18 C17 121.5(2) 2_666 .
C19 C18 H18 119.3 2_666 .
C17 C18 H18 119.3 . .
C18 C19 C17 121.4(2) 2_666 .
C18 C19 H19 119.3 2_666 .
C17 C19 H19 119.3 . .
Cu1 O3 H3B 110(3) . .
Cu1 O3 H3A 126(2) . .
H3B O3 H3A 105(3) . .
N3 Cu1 N3 180.0 2_565 .
N3 Cu1 N1 89.12(8) 2_565 2_565
N3 Cu1 N1 90.88(8) . 2_565
N3 Cu1 N1 90.88(8) 2_565 .
N3 Cu1 N1 89.12(8) . .
N1 Cu1 N1 180.0 2_565 .
N3 Cu1 O3 92.12(8) 2_565 2_565
N3 Cu1 O3 87.88(8) . 2_565
N1 Cu1 O3 91.88(7) 2_565 2_565
N1 Cu1 O3 88.12(7) . 2_565
N3 Cu1 O3 87.88(8) 2_565 .
N3 Cu1 O3 92.12(8) . .
N1 Cu1 O3 88.12(7) 2_565 .
N1 Cu1 O3 91.88(7) . .
O3 Cu1 O3 180.0 2_565 .
C3 N1 C1 105.50(19) . .
C3 N1 Cu1 127.94(17) . .
C1 N1 Cu1 126.39(15) . .
C3 N2 C2 107.09(19) . .
C3 N2 C4 123.4(2) . .
C2 N2 C4 128.7(2) . .
C5 N3 C6 105.2(2) . .
C5 N3 Cu1 127.02(17) . .
C6 N3 Cu1 127.34(17) . .
C5 N4 C7 106.9(2) . .
C5 N4 C8 125.1(2) . .
C7 N4 C8 127.1(2) . .
H6A O6 H6B 103(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.349(3) .
C1 N1 1.361(3) .
C1 H1 0.9300 .
C2 N2 1.361(3) .
C2 H2 0.9300 .
C3 N1 1.308(3) .
C3 N2 1.334(3) .
C3 H3 0.9300 .
C4 N2 1.469(3) .
C4 C12 1.506(3) 1_554
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N3 1.314(3) .
C5 N4 1.331(3) .
C5 H5 0.9300 .
C6 C7 1.348(4) .
C6 N3 1.374(3) .
C6 H6 0.9300 .
C7 N4 1.368(3) .
C7 H7 0.9300 .
C8 N4 1.465(3) .
C8 C9 1.504(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.366(4) .
C9 C10 1.381(3) .
C10 C11 1.371(4) .
C10 H10 0.9300 .
C11 C12 1.376(4) .
C11 H11 0.9300 .
C12 C13 1.373(4) .
C12 C4 1.506(3) 1_556
C13 C14 1.379(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O1 1.239(3) .
C15 O2 1.257(3) .
C15 C16 1.521(3) .
C16 C17 1.509(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.385(3) .
C17 C19 1.386(3) .
C18 C19 1.380(3) 2_666
C18 H18 0.9300 .
C19 C18 1.380(3) 2_666
C19 H19 0.9300 .
O3 Cu1 2.518(2) .
O3 H3B 0.75(3) .
O3 H3A 0.82(3) .
Cu1 N3 1.995(2) 2_565
Cu1 N3 1.995(2) .
Cu1 N1 2.0075(19) 2_565
Cu1 N1 2.0075(19) .
Cu1 O3 2.518(2) 2_565
O5 H5A 0.72(4) .
O4 H4C 0.65(3) .
O7 H7A 0.56(4) .
O6 H6A 0.90(9) .
O6 H6B 0.85(4) .
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
O3 H3A O2 0.82(3) 1.95(3) 2.770(3) 174(3) 2_665
O6 H6A O5 0.90(9) 1.90(9) 2.781(7) 166(8) 2_656
C2 H2 O6 0.93 2.61 3.388(6) 140.9 1_454
C5 H5 O1 0.93 2.43 3.323(3) 162.0 1_455
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_4
N1 C1 C2 N2 -0.4(3) . .
N3 C6 C7 N4 1.3(3) . .
N4 C8 C9 C14 -97.4(3) . .
N4 C8 C9 C10 78.1(3) . .
C14 C9 C10 C11 1.6(4) . .
C8 C9 C10 C11 -174.0(2) . .
C9 C10 C11 C12 -1.1(4) . .
C10 C11 C12 C13 -0.7(4) . .
C10 C11 C12 C4 176.0(3) . 1_556
C11 C12 C13 C14 2.0(4) . .
C4 C12 C13 C14 -174.8(3) 1_556 .
C10 C9 C14 C13 -0.3(4) . .
C8 C9 C14 C13 175.3(2) . .
C12 C13 C14 C9 -1.5(4) . .
O1 C15 C16 C17 83.0(3) . .
O2 C15 C16 C17 -95.6(3) . .
C15 C16 C17 C18 -77.0(3) . .
C15 C16 C17 C19 101.9(3) . .
C19 C17 C18 C19 0.4(4) . 2_666
C16 C17 C18 C19 179.4(2) . 2_666
C18 C17 C19 C18 -0.4(4) . 2_666
C16 C17 C19 C18 -179.4(2) . 2_666
N2 C3 N1 C1 0.4(3) . .
N2 C3 N1 Cu1 175.85(16) . .
C2 C1 N1 C3 0.0(3) . .
C2 C1 N1 Cu1 -175.53(16) . .
N3 Cu1 N1 C3 68.0(2) 2_565 .
N3 Cu1 N1 C3 -112.0(2) . .
N1 Cu1 N1 C3 54(5) 2_565 .
O3 Cu1 N1 C3 160.1(2) 2_565 .
O3 Cu1 N1 C3 -19.9(2) . .
N3 Cu1 N1 C1 -117.4(2) 2_565 .
N3 Cu1 N1 C1 62.6(2) . .
N1 Cu1 N1 C1 -131(5) 2_565 .
O3 Cu1 N1 C1 -25.3(2) 2_565 .
O3 Cu1 N1 C1 154.7(2) . .
N1 C3 N2 C2 -0.6(3) . .
N1 C3 N2 C4 -171.3(3) . .
C1 C2 N2 C3 0.6(3) . .
C1 C2 N2 C4 170.6(3) . .
C12 C4 N2 C3 -163.5(3) 1_554 .
C12 C4 N2 C2 27.9(4) 1_554 .
N4 C5 N3 C6 0.0(3) . .
N4 C5 N3 Cu1 -172.79(14) . .
C7 C6 N3 C5 -0.8(3) . .
C7 C6 N3 Cu1 171.95(16) . .
N3 Cu1 N3 C5 -122(36) 2_565 .
N1 Cu1 N3 C5 62.2(2) 2_565 .
N1 Cu1 N3 C5 -117.8(2) . .
O3 Cu1 N3 C5 -29.6(2) 2_565 .
O3 Cu1 N3 C5 150.4(2) . .
N3 Cu1 N3 C6 67(36) 2_565 .
N1 Cu1 N3 C6 -109.05(19) 2_565 .
N1 Cu1 N3 C6 70.95(19) . .
O3 Cu1 N3 C6 159.10(19) 2_565 .
O3 Cu1 N3 C6 -20.90(19) . .
N3 C5 N4 C7 0.8(3) . .
N3 C5 N4 C8 170.9(2) . .
C6 C7 N4 C5 -1.2(3) . .
C6 C7 N4 C8 -171.1(2) . .
C9 C8 N4 C5 -89.4(3) . .
C9 C8 N4 C7 78.7(3) . .
