#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:48:11 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202596.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_7202596
loop_
_publ_author_name
'Wang, Su-Na'
'Bai, Junfeng'
'Li, Yi-Zhi'
'Scheer, Manfred'
'You, Xiao-Zeng'
_publ_section_title
;
 Metal disordering Cu(ii) supramolecular polymers constructed from a
 tripodal ligand possessing two different functional groups
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              228
_journal_paper_doi               10.1039/b616315g
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '2(C13 H13 Cu N O7), 5(H2 O), 3.32(H O0.50)'
_chemical_formula_sum            'C26 H39.33 Cu2 N2 O20.66'
_chemical_formula_weight         837.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.7531(13)
_cell_length_b                   16.7531(13)
_cell_length_c                   10.8111(12)
_cell_measurement_reflns_used    698
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.51
_cell_measurement_theta_min      2.43
_cell_volume                     2627.8(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex 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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14290
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Brucker, 2000)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0599
_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)+(0.05P)²+1.55P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                1403
_reflns_number_total             1831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616315g.txt
_cod_data_source_block           30708am
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7202596
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -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
Cu1 Cu 0.85044(6) 0.20332(6) 0.31982(9) 0.0446(3) Uani 0.50 1 d P . .
C1 C 0.6692(2) 0.0349(2) 0.3406(3) 0.0367(8) Uani 1 1 d . . .
C2 C 0.6335(2) 0.1022(3) 0.3215(4) 0.0454(9) Uani 1 1 d . . .
H2A H 0.6045 0.0914 0.2409 0.054 Uiso 1 1 calc R . .
H2B H 0.5871 0.0905 0.3835 0.054 Uiso 1 1 calc R . .
C3 C 0.6797(3) 0.2577(3) 0.3263(4) 0.0449(9) Uani 1 1 d . . .
C4 C 0.5926(2) 0.2445(2) 0.3259(3) 0.0364(8) Uani 1 1 d . . .
H4 H 0.5424 0.1849 0.3254 0.044 Uiso 1 1 calc R . .
C5 C 0.8431(2) 0.1156(2) 0.0680(3) 0.0391(8) Uani 1 1 d . . .
H5 H 0.8341 0.0641 0.1120 0.047 Uiso 1 1 d R . .
C6 C 0.8686(2) 0.2641(2) 0.0645(3) 0.0353(8) Uani 1 1 d . . .
H6 H 0.8775 0.3172 0.1040 0.042 Uiso 1 1 d R . .
C7 C 0.8579(2) 0.1886(2) 0.1312(3) 0.0334(7) Uani 0.50 1 d P . .
N1 N 0.8579(2) 0.1886(2) 0.1312(3) 0.0334(7) Uani 0.50 1 d P . .
H7C H 0.8608 0.1896 0.2107 0.040 Uiso 0.50 1 calc PR . .
O1 O 0.60775(16) -0.05006(16) 0.3425(2) 0.0365(6) Uani 1 1 d . . .
O2 O 0.74930(15) 0.06509(15) 0.3508(2) 0.0383(6) Uani 1 1 d . . .
O3 O 0.70052(14) 0.19030(15) 0.3291(2) 0.0330(5) Uani 1 1 d . . .
O4 O 0.8635(2) 0.2058(2) 0.5000 0.0414(8) Uani 1 2 d S . .
H4A H 0.8278 0.1616 0.4530 0.050 Uiso 0.50 1 d PR . .
H4B H 0.9192 0.2241 0.4804 0.050 Uiso 0.50 1 d PR . .
O5 O 0.8657(3) 1.0031(2) 0.5000 0.0535(10) Uani 1 2 d S . .
H5A H 0.8709 0.9889 0.5738 0.064 Uiso 0.50 1 d PR . .
H5B H 0.9111 1.0094 0.4573 0.064 Uiso 0.50 1 d PR . .
O6 O 0.0000 0.0000 0.1126(6) 0.0498(16) Uani 1 6 d S . .
H6A H 0.0488 0.0001 0.1344 0.060 Uiso 0.1667 1 d PR . .
H6B H -0.0016 0.0449 0.1466 0.060 Uiso 0.1667 1 d PR . .
O7 O 0.0000 0.5000 0.0000 0.0553(14) Uani 1 4 d S . .
H7E H 0.0301 0.4764 -0.0311 0.066 Uiso 0.25 1 d PR . .
H7A H -0.0209 0.4751 0.0700 0.083 Uiso 0.25 1 d PR . .
O8 O 0.6667 0.3333 0.0000 0.0385(13) Uani 1 6 d S . .
H8D H 0.6673 0.2930 0.0471 0.046 Uiso 0.1667 1 d PR . .
H8B H 0.6118 0.3156 -0.0229 0.046 Uiso 0.1667 1 d PR . .
O9 O 0.0000 1.0000 0.3330(6) 0.0548(17) Uani 1 6 d S . .
H9A H 0.0520 1.0027 0.3336 0.066 Uiso 0.1667 1 d PR . .
H9B H -0.0424 0.9448 0.3463 0.066 Uiso 0.1667 1 d PR . .
O10 O 0.8603(3) 0.4964(3) 1.0000 0.0364(9) Uani 0.83 2 d SP . .
H10B H 0.9057 0.4871 1.0000 0.044 Uiso 0.83 2 d SPR . .
H10D H 0.8107 0.4447 1.0000 0.044 Uiso 0.83 2 d SPR . .
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 C7 166.38(13) . . ?
O4 Cu1 O1 80.84(12) . 5_665 ?
C7 Cu1 O1 100.76(11) . 5_665 ?
O4 Cu1 O2 83.40(12) . . ?
C7 Cu1 O2 95.12(11) . . ?
O1 Cu1 O2 164.06(11) 5_665 . ?
O4 Cu1 O3 93.48(12) . . ?
C7 Cu1 O3 98.79(10) . . ?
O1 Cu1 O3 108.09(9) 5_665 . ?
O2 Cu1 O3 70.40(9) . . ?
O4 Cu1 H4A 24.8 . . ?
C7 Cu1 H4A 150.7 . . ?
O1 Cu1 H4A 105.6 5_665 . ?
O2 Cu1 H4A 58.6 . . ?
O3 Cu1 H4A 84.9 . . ?
O4 Cu1 H4B 24.6 . . ?
C7 Cu1 H4B 143.9 . . ?
O1 Cu1 H4B 68.8 5_665 . ?
O2 Cu1 H4B 97.4 . . ?
O3 Cu1 H4B 117.3 . . ?
H4A Cu1 H4B 43.4 . . ?
O2 C1 O1 126.0(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 115.5(3) . . ?
O3 C2 C1 112.5(3) . . ?
O3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
O3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
O3 C3 C4 124.9(3) . . ?
O3 C3 C4 115.7(3) . 2_655 ?
C4 C3 C4 119.4(4) . 2_655 ?
C3 C4 C3 120.6(4) . 3_665 ?
C3 C4 H4 119.7 . . ?
C3 C4 H4 119.7 3_665 . ?
C7 C5 C5 121.44(19) . 10 ?
C7 C5 H5 117.8 . . ?
C5 C5 H5 120.8 10 . ?
C7 C6 C6 121.34(19) . 10 ?
C7 C6 H6 121.3 . . ?
C6 C6 H6 117.3 10 . ?
C5 C7 C6 117.1(3) . . ?
C5 C7 Cu1 129.2(2) . . ?
C6 C7 Cu1 113.1(2) . . ?
C1 O1 Cu1 119.2(2) . 6_545 ?
C1 O2 Cu1 125.1(2) . . ?
C2 O3 C3 120.1(3) . . ?
C2 O3 Cu1 111.0(2) . . ?
C3 O3 Cu1 128.4(2) . . ?
Cu1 O4 Cu1 168.2(2) 10_556 . ?
Cu1 O4 H4A 123.6 10_556 . ?
Cu1 O4 H4A 50.5 . . ?
Cu1 O4 H4B 110.3 10_556 . ?
Cu1 O4 H4B 81.4 . . ?
H4A O4 H4B 109.5 . . ?
H5A O5 H5B 109.5 . . ?
H6A O6 H6B 109.5 . . ?
H7E O7 H7A 108.6 . . ?
H8D O8 H8B 109.8 . . ?
H9A O9 H9B 109.5 . . ?
H10B O10 H10D 108.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 1.9584(10) . ?
Cu1 C7 2.065(3) . ?
Cu1 O1 2.091(2) 5_665 ?
Cu1 O2 2.103(2) . ?
Cu1 O3 2.412(2) . ?
Cu1 H4A 1.5618 . ?
Cu1 H4B 2.0154 . ?
C1 O2 1.179(4) . ?
C1 O1 1.274(4) . ?
C1 C2 1.531(5) . ?
C2 O3 1.337(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O3 1.338(4) . ?
C3 C4 1.363(5) . ?
C3 C4 1.408(5) 2_655 ?
C4 C3 1.408(5) 3_665 ?
C4 H4 0.9300 . ?
C5 C7 1.312(4) . ?
C5 C5 1.470(7) 10 ?
C5 H5 0.9301 . ?
C6 C7 1.387(4) . ?
C6 C6 1.394(6) 10 ?
C6 H6 0.9300 . ?
O1 Cu1 2.091(2) 6_545 ?
O4 Cu1 1.9584(10) 10_556 ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8499 . ?
O6 H6A 0.8501 . ?
O6 H6B 0.8500 . ?
O7 H7E 0.8500 . ?
O7 H7A 0.8500 . ?
O8 H8D 0.8501 . ?
O8 H8B 0.8499 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
O10 H10B 0.8500 . ?
O10 H10D 0.8500 . ?
