#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:03:07 +0100 (jue 24 de mar de 2016) $
#$Revision: 179553 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/22/4502281.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_4502281
loop_
_publ_author_name
'Khatua, Snehadrinarayan'
'Kang, Jina'
'Huh, Jung Oh'
'Hong, Chang Seop'
'Churchill, David G.'
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of Closely Related Mono-
 and Di-Cu(II) Schiff Base Complexes: Formation of Water Clusters and
 Hydrogen-Bonded Networks
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              327
_journal_paper_doi               10.1021/cg900917v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C28 H50 Cu2 N4 O15'
_chemical_formula_weight         809.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.353(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4766(18)
_cell_length_b                   9.8815(7)
_cell_length_c                   15.1100(11)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      1.66
_cell_volume                     3656.2(5)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17448
_diffrn_reflns_theta_full        22.38
_diffrn_reflns_theta_max         22.38
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.8865
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2352
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0669
_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)+(0.1386P)²+18.0328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                1737
_reflns_number_total             2352
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg900917v_si_003.cif
_cod_data_source_block           chu09-01
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3656.2(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.5558(3) 0.0191(8) 0.6559(5) 0.048(2) Uani 1 1 d .
C2 C 0.6122(3) 0.0238(10) 0.6801(6) 0.055(2) Uani 1 1 d .
H2 H 0.6317 0.0998 0.7109 0.066 Uiso 1 1 calc R
C3 C 0.6393(4) -0.0833(12) 0.6589(7) 0.070(3) Uani 1 1 d .
H3 H 0.6770 -0.0783 0.6771 0.083 Uiso 1 1 calc R
C4 C 0.6123(4) -0.1971(11) 0.6117(7) 0.071(3) Uani 1 1 d .
H4 H 0.6311 -0.2684 0.5981 0.085 Uiso 1 1 calc R
C5 C 0.5574(4) -0.2016(10) 0.5857(7) 0.067(3) Uani 1 1 d .
H5 H 0.5386 -0.2769 0.5523 0.080 Uiso 1 1 calc R
C6 C 0.5268(3) -0.0957(9) 0.6072(6) 0.052(2) Uani 1 1 d .
C7 C 0.4686(4) -0.1112(9) 0.5762(6) 0.054(2) Uani 1 1 d .
H7 H 0.4534 -0.1883 0.5409 0.064 Uiso 1 1 calc R
C8 C 0.3778(3) -0.0604(9) 0.5578(6) 0.054(2) Uani 1 1 d .
H8 H 0.3657 -0.0854 0.4901 0.065 Uiso 1 1 calc R
C9 C 0.3481(3) 0.0678(11) 0.5644(6) 0.061(2) Uani 1 1 d .
C10 C 0.3673(4) -0.1845(12) 0.6133(7) 0.082(3) Uani 1 1 d .
H10A H 0.3914 -0.2568 0.6103 0.099 Uiso 1 1 calc R
H10B H 0.3788 -0.1585 0.6800 0.099 Uiso 1 1 calc R
C11 C 0.3141(5) -0.2396(13) 0.5851(9) 0.104(4) Uani 1 1 d .
H11A H 0.2992 -0.2504 0.5161 0.125 Uiso 1 1 calc R
H11B H 0.2912 -0.1751 0.6009 0.125 Uiso 1 1 calc R
C12 C 0.3106(6) -0.3732(10) 0.6297(9) 0.105(5) Uani 1 1 d .
H12A H 0.2726 -0.3887 0.6192 0.126 Uiso 1 1 calc R
H12B H 0.3304 -0.3648 0.6982 0.126 Uiso 1 1 calc R
C13 C 0.3320(4) -0.5018(14) 0.5962(12) 0.127(6) Uani 1 1 d .
H13A H 0.3239 -0.4956 0.5281 0.152 Uiso 1 1 calc R
H13B H 0.3713 -0.5076 0.6292 0.152 Uiso 1 1 calc R
C14 C 0.5000 0.4004(12) 0.7500 0.057(3) Uani 1 2 d S
C15 C 0.5000 0.5534(13) 0.7500 0.102(6) Uani 1 2 d S
H15A H 0.5272 0.5858 0.8087 0.153 Uiso 0.25 1 calc PR
H15B H 0.4647 0.5858 0.7444 0.153 Uiso 0.25 1 calc PR
H15C H 0.5081 0.5858 0.6969 0.153 Uiso 0.25 1 calc PR
H15D H 0.4728 0.5858 0.6913 0.153 Uiso 0.25 1 calc PR
H15E H 0.5353 0.5858 0.7556 0.153 Uiso 0.25 1 calc PR
H15F H 0.4919 0.5858 0.8031 0.153 Uiso 0.25 1 calc PR
N1 N 0.4361(2) -0.0295(6) 0.5925(4) 0.0430(15) Uani 1 1 d .
N2 N 0.3068 -0.6221 0.6156 0.099(3) Uani 1 1 d .
H2A H 0.2734 -0.6314 0.5710 0.149 Uiso 1 1 calc R
H2B H 0.3047 -0.6147 0.6728 0.149 Uiso 1 1 calc R
H2C H 0.3268 -0.6942 0.6150 0.149 Uiso 1 1 calc R
O1 O 0.5318(2) 0.1235(5) 0.6802(4) 0.0484(14) Uani 1 1 d .
O2 O 0.3768(2) 0.1697(6) 0.6067(4) 0.0559(15) Uani 1 1 d .
O1W O 0.2995(2) -0.6453(6) 0.8157(4) 0.0660(17) Uani 1 1 d .
O3 O 0.2978(2) 0.0703(8) 0.5296(5) 0.089(2) Uani 1 1 d .
O2W O 0.4209(4) -0.3626(9) 0.3707(9) 0.145(4) Uani 1 1 d .
O4 O 0.4661(2) 0.3416(5) 0.6773(5) 0.0582(16) Uani 1 1 d .
O3W O 0.7426(4) -0.3688(12) 0.6690(8) 0.148(4) Uani 1 1 d .
O5 O 0.5306(13) -0.506(2) 0.4724(15) 0.213(15) Uani 0.50 1 d PU
Cu1 Cu 0.45542(3) 0.14786(9) 0.64918(6) 0.0438(5) 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'
O O 0.0106 0.0060 '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'
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
O1 C1 C2 118.4(8) .
O1 C1 C6 122.9(7) .
C2 C1 C6 118.7(8) .
C3 C2 C1 120.8(9) .
C3 C2 H2 119.6 .
C1 C2 H2 119.6 .
C4 C3 C2 122.0(9) .
C4 C3 H3 119.0 .
C2 C3 H3 119.0 .
C5 C4 C3 117.8(9) .
C5 C4 H4 121.1 .
C3 C4 H4 121.1 .
C4 C5 C6 123.1(10) .
C4 C5 H5 118.5 .
C6 C5 H5 118.5 .
C1 C6 C5 117.6(8) .
C1 C6 C7 124.0(8) .
C5 C6 C7 118.4(8) .
N1 C7 C6 126.2(8) .
N1 C7 H7 116.9 .
C6 C7 H7 116.9 .
N1 C8 C9 107.8(7) .
N1 C8 C10 110.5(7) .
C9 C8 C10 114.7(8) .
N1 C8 H8 107.9 .
C9 C8 H8 107.9 .
C10 C8 H8 107.9 .
O3 C9 O2 122.5(9) .
O3 C9 C8 119.6(9) .
O2 C9 C8 117.9(7) .
C11 C10 C8 119.9(10) .
C11 C10 H10A 107.3 .
C8 C10 H10A 107.3 .
C11 C10 H10B 107.3 .
C8 C10 H10B 107.3 .
H10A C10 H10B 106.9 .
C10 C11 C12 115.3(11) .
C10 C11 H11A 108.4 .
C12 C11 H11A 108.4 .
C10 C11 H11B 108.4 .
C12 C11 H11B 108.4 .
H11A C11 H11B 107.5 .
C11 C12 C13 118.8(12) .
C11 C12 H12A 107.6 .
C13 C12 H12A 107.6 .
C11 C12 H12B 107.6 .
C13 C12 H12B 107.6 .
H12A C12 H12B 107.1 .
N2 C13 C12 110.7(9) .
N2 C13 H13A 109.5 .
C12 C13 H13A 109.5 .
N2 C13 H13B 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 108.1 .
O4 C14 O4 125.3(11) 2_656
O4 C14 C15 117.3(5) 2_656
O4 C14 C15 117.3(5) .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C15 H15D 109.5 .
H15A C15 H15D 141.1 .
H15B C15 H15D 56.3 .
H15C C15 H15D 56.3 .
C14 C15 H15E 109.5 .
H15A C15 H15E 56.3 .
H15B C15 H15E 141.1 .
H15C C15 H15E 56.3 .
H15D C15 H15E 109.5 .
C14 C15 H15F 109.5 .
H15A C15 H15F 56.3 .
H15B C15 H15F 56.3 .
H15C C15 H15F 141.1 .
H15D C15 H15F 109.5 .
H15E C15 H15F 109.5 .
C7 N1 C8 120.0(7) .
C7 N1 Cu1 125.2(6) .
C8 N1 Cu1 114.4(5) .
C13 N2 H2A 109.5 .
C13 N2 H2B 109.5 .
H2A N2 H2B 109.5 .
C13 N2 H2C 109.5 .
H2A N2 H2C 109.5 .
H2B N2 H2C 109.5 .
C1 O1 Cu1 126.9(5) .
C9 O2 Cu1 115.9(5) .
C14 O4 Cu1 129.3(6) .
O1 Cu1 N1 94.1(2) .
O1 Cu1 O2 175.3(2) .
N1 Cu1 O2 83.4(2) .
O1 Cu1 O4 91.0(2) .
N1 Cu1 O4 167.1(3) .
O2 Cu1 O4 90.6(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.334(9) .
C1 C2 1.394(11) .
C1 C6 1.410(12) .
C2 C3 1.384(13) .
C2 H2 0.9300 .
C3 C4 1.378(14) .
C3 H3 0.9300 .
C4 C5 1.355(14) .
C4 H4 0.9300 .
C5 C6 1.433(13) .
C5 H5 0.9300 .
C6 C7 1.439(12) .
C7 N1 1.271(10) .
C7 H7 0.9300 .
C8 N1 1.461(10) .
C8 C9 1.514(13) .
C8 C10 1.568(13) .
C8 H8 0.9800 .
C9 O3 1.232(10) .
C9 O2 1.277(10) .
C10 C11 1.416(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.501(15) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.552(19) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N2 1.447(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O4 1.265(8) 2_656
C14 O4 1.265(8) .
C14 C15 1.512(18) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C15 H15D 0.9600 .
C15 H15E 0.9600 .
C15 H15F 0.9600 .
N1 Cu1 1.933(6) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
O1 Cu1 1.911(5) .
O2 Cu1 1.943(5) .
O4 Cu1 1.958(6) .
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
O1 C1 C2 C3 178.3(7) .
C6 C1 C2 C3 -1.5(11) .
C1 C2 C3 C4 1.3(13) .
C2 C3 C4 C5 0.2(14) .
C3 C4 C5 C6 -1.7(14) .
O1 C1 C6 C5 -179.6(7) .
C2 C1 C6 C5 0.1(11) .
O1 C1 C6 C7 1.9(12) .
C2 C1 C6 C7 -178.4(7) .
C4 C5 C6 C1 1.5(13) .
C4 C5 C6 C7 -179.9(8) .
C1 C6 C7 N1 -4.3(13) .
C5 C6 C7 N1 177.3(8) .
N1 C8 C9 O3 172.3(8) .
C10 C8 C9 O3 -64.2(11) .
N1 C8 C9 O2 -8.0(10) .
C10 C8 C9 O2 115.5(8) .
N1 C8 C10 C11 -174.2(10) .
C9 C8 C10 C11 63.8(13) .
C8 C10 C11 C12 168.5(11) .
C10 C11 C12 C13 -72.6(16) .
C11 C12 C13 N2 -157.2(10) .
C6 C7 N1 C8 -178.7(7) .
C6 C7 N1 Cu1 8.4(12) .
C9 C8 N1 C7 -165.5(7) .
C10 C8 N1 C7 68.5(10) .
C9 C8 N1 Cu1 8.2(8) .
C10 C8 N1 Cu1 -117.8(7) .
C2 C1 O1 Cu1 176.0(5) .
C6 C1 O1 Cu1 -4.3(10) .
O3 C9 O2 Cu1 -176.2(7) .
C8 C9 O2 Cu1 4.1(10) .
O4 C14 O4 Cu1 -2.2(3) 2_656
C15 C14 O4 Cu1 177.8(3) .
C1 O1 Cu1 N1 6.2(6) .
C1 O1 Cu1 O2 -51(3) .
C1 O1 Cu1 O4 -162.0(6) .
C7 N1 Cu1 O1 -8.1(7) .
C8 N1 Cu1 O1 178.7(5) .
C7 N1 Cu1 O2 167.9(7) .
C8 N1 Cu1 O2 -5.3(5) .
C7 N1 Cu1 O4 105.2(12) .
C8 N1 Cu1 O4 -68.0(13) .
C9 O2 Cu1 O1 59(3) .
C9 O2 Cu1 N1 0.7(6) .
C9 O2 Cu1 O4 169.3(6) .
C14 O4 Cu1 O1 -49.6(5) .
C14 O4 Cu1 N1 -163.2(9) .
C14 O4 Cu1 O2 134.9(5) .
