#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207050.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_7207050
loop_
_publ_author_name
'Zhu, Xia'
'Feng, Yun-Fei'
'Li, Min'
'Li, Bao-Long'
'Zhang, Yong'
_publ_section_title
;
 A novel T4(1)6(1) water tape encapsulated in a (3,3)-connected 2D copper
 metal--organic framework
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              79
_journal_paper_doi               10.1039/c1ce05866e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C10 H11 Cu N9 O3, 5(H2 O)'
_chemical_formula_sum            'C10 H21 Cu N9 O8'
_chemical_formula_weight         458.90
_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                 100.668(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6073(11)
_cell_length_b                   13.1029(15)
_cell_length_c                   15.1440(19)
_cell_measurement_reflns_used    8744
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.1094
_cell_volume                     1873.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10580
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.8186
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.598
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.821
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0610
_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)+(0.0682P)²+1.2389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                3462
_reflns_number_total             4242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05866e.txt
_cod_data_source_block           cuno3adit
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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      P21/n
_cod_database_code               7207050
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
Cu1 Cu 0.42936(8) 0.15696(6) 0.84566(5) 0.0238(3) Uani 1 1 d .
O1 O 0.2804(5) 0.0975(4) 0.9079(3) 0.0334(6) Uani 1 1 d .
O2 O 0.2753(5) 0.2526(4) 0.8567(3) 0.0334(6) Uani 1 1 d .
O3 O 0.0963(5) 0.1989(4) 0.9226(3) 0.0334(6) Uani 1 1 d .
O4 O 0.5126(7) 0.1424(4) 0.5209(4) 0.0555(16) Uani 1 1 d D
O5 O 0.7153(6) -0.0124(5) 0.5370(4) 0.0536(15) Uani 1 1 d D
O6 O 0.9395(7) -0.0026(7) 0.6776(4) 0.076(2) Uani 1 1 d D
O7 O 0.8198(6) 0.0353(4) 0.3874(4) 0.0466(14) Uani 1 1 d D
O8 O 0.8665(6) 0.0922(4) 0.8310(4) 0.0435(13) Uani 1 1 d D
N1 N 0.5057(5) 0.2382(4) 0.7522(3) 0.0238(11) Uani 1 1 d .
N2 N 0.6445(5) 0.2195(4) 0.7431(4) 0.0261(12) Uani 1 1 d .
N3 N 0.5548(5) 0.3368(4) 0.6461(3) 0.0209(11) Uani 1 1 d .
N4 N 0.5331(6) 0.4097(4) 0.5764(4) 0.0279(12) Uani 1 1 d D
N5 N 0.2162(5) 0.3107(4) 0.6002(3) 0.0237(11) Uani 1 1 d .
N6 N 0.0825(6) 0.2985(4) 0.4659(4) 0.0300(13) Uani 1 1 d .
N7 N 0.8878(5) 0.3754(4) 0.6829(4) 0.0249(11) Uani 1 1 d .
N8 N 0.9899(6) 0.5255(4) 0.6874(4) 0.0262(11) Uani 1 1 d .
N9 N 0.2125(6) 0.1826(5) 0.8964(4) 0.0334(6) Uani 1 1 d .
C1 C 0.4533(6) 0.3091(5) 0.6925(4) 0.0206(12) Uani 1 1 d .
C2 C 0.6708(6) 0.2791(5) 0.6789(4) 0.0220(12) Uani 1 1 d .
C3 C 0.3096(7) 0.3554(5) 0.6772(4) 0.0245(13) Uani 1 1 d .
H3A H 0.2680 0.3459 0.7310 0.029 Uiso 1 1 calc R
H3B H 0.3176 0.4290 0.6674 0.029 Uiso 1 1 calc R
C4 C 0.8089(7) 0.2842(5) 0.6479(4) 0.0260(13) Uani 1 1 d .
H4A H 0.8650 0.2233 0.6683 0.031 Uiso 1 1 calc R
H4B H 0.7922 0.2853 0.5821 0.031 Uiso 1 1 calc R
C5 C 0.1748(7) 0.3547(5) 0.5196(4) 0.0279(14) Uani 1 1 d .
H5A H 0.2080 0.4182 0.5035 0.033 Uiso 1 1 calc R
C6 C 0.0652(8) 0.2130(5) 0.5151(5) 0.0380(17) Uani 1 1 d .
H6A H 0.0056 0.1579 0.4941 0.046 Uiso 1 1 calc R
C7 C 0.1461(8) 0.2195(6) 0.5984(5) 0.0377(17) Uani 1 1 d .
H7A H 0.1528 0.1714 0.6450 0.045 Uiso 1 1 calc R
C8 C 0.9283(7) 0.4522(5) 0.6343(4) 0.0251(13) Uani 1 1 d .
H8A H 0.9146 0.4534 0.5712 0.030 Uiso 1 1 calc R
C9 C 0.9884(8) 0.4942(6) 0.7736(5) 0.0349(16) Uani 1 1 d .
H9A H 1.0286 0.5304 0.8257 0.042 Uiso 1 1 calc R
C10 C 0.9206(8) 0.4038(6) 0.7726(5) 0.0397(18) Uani 1 1 d .
H10A H 0.9000 0.3678 0.8223 0.11(4) Uiso 1 1 calc R
H1W H 0.5018 0.1822 0.4910 0.134 Uiso 1 1 d RD
H2W H 0.5771 0.1313 0.5099 0.134 Uiso 1 1 d RD
H3W H 0.6654 -0.0464 0.5271 0.134 Uiso 1 1 d RD
H4W H 0.7207 -0.0275 0.4730 0.134 Uiso 1 1 d RD
H5W H 0.9288 0.0190 0.7068 0.134 Uiso 1 1 d RD
H6W H 0.8788 0.0046 0.6324 0.134 Uiso 1 1 d RD
H7W H 0.8074 0.0875 0.3791 0.134 Uiso 1 1 d RD
H8W H 0.8817 0.0237 0.3620 0.134 Uiso 1 1 d R
H9W H 0.8076 0.1265 0.8224 0.134 Uiso 1 1 d RD
H10W H 0.9372 0.1354 0.8556 0.134 Uiso 1 1 d R
H4C H 0.555(9) 0.386(6) 0.529(4) 0.05(3) 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'
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
_geom_angle_site_symmetry_3
O2 Cu1 N8 154.9(2) . 2_646
O2 Cu1 O1 66.12(19) . .
N8 Cu1 O1 97.3(2) 2_646 .
O2 Cu1 N1 95.8(2) . .
N8 Cu1 N1 94.1(2) 2_646 .
O1 Cu1 N1 156.5(2) . .
O2 Cu1 N6 99.1(2) . 4_666
N8 Cu1 N6 101.9(2) 2_646 4_666
O1 Cu1 N6 98.0(2) . 4_666
N1 Cu1 N6 99.6(2) . 4_666
N8 Cu1 N9 127.6(2) 2_646 .
N1 Cu1 N9 127.4(2) . .
N6 Cu1 N9 100.8(2) 4_666 .
N9 O1 Cu1 89.3(4) . .
N9 O2 Cu1 90.7(4) . .
H1W O4 H2W 91.9 . .
H3W O5 H4W 79.0 . .
H5W O6 H6W 113.8 . .
H7W O7 H8W 102.7 . .
H9W O8 H10W 100.8 . .
C1 N1 N2 107.8(5) . .
C1 N1 Cu1 134.9(4) . .
N2 N1 Cu1 117.2(4) . .
C2 N2 N1 106.8(5) . .
C1 N3 C2 106.4(5) . .
C1 N3 N4 123.3(5) . .
C2 N3 N4 130.3(5) . .
N3 N4 H4C 111(6) . .
C5 N5 C7 107.2(6) . .
C5 N5 C3 126.2(5) . .
C7 N5 C3 126.5(6) . .
C5 N6 C6 104.9(5) . .
C5 N6 Cu1 129.5(5) . 4_565
C6 N6 Cu1 122.5(4) . 4_565
C8 N7 C10 107.4(5) . .
C8 N7 C4 126.6(5) . .
C10 N7 C4 125.7(5) . .
C8 N8 C9 106.3(5) . .
C8 N8 Cu1 128.9(4) . 2_656
C9 N8 Cu1 124.9(5) . 2_656
O3 N9 O1 123.8(5) . .
O3 N9 O2 122.3(6) . .
O1 N9 O2 113.9(5) . .
N1 C1 N3 108.8(5) . .
N1 C1 C3 128.0(6) . .
N3 C1 C3 123.2(5) . .
N2 C2 N3 110.2(5) . .
N2 C2 C4 124.6(6) . .
N3 C2 C4 125.2(5) . .
N5 C3 C1 112.2(5) . .
N5 C3 H3A 109.2 . .
C1 C3 H3A 109.2 . .
N5 C3 H3B 109.2 . .
C1 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
N7 C4 C2 110.8(5) . .
N7 C4 H4A 109.5 . .
C2 C4 H4A 109.5 . .
N7 C4 H4B 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
N6 C5 N5 112.0(6) . .
N6 C5 H5A 124.0 . .
N5 C5 H5A 124.0 . .
C7 C6 N6 110.4(6) . .
C7 C6 H6A 124.8 . .
N6 C6 H6A 124.8 . .
C6 C7 N5 105.6(6) . .
C6 C7 H7A 127.2 . .
N5 C7 H7A 127.2 . .
N8 C8 N7 110.7(6) . .
N8 C8 H8A 124.7 . .
N7 C8 H8A 124.7 . .
C10 C9 N8 110.0(6) . .
C10 C9 H9A 125.0 . .
N8 C9 H9A 125.0 . .
C9 C10 N7 105.5(6) . .
C9 C10 H10A 127.2 . .
N7 C10 H10A 127.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.970(5) .
Cu1 N8 1.991(5) 2_646
Cu1 O1 2.011(4) .
Cu1 N1 2.014(5) .
Cu1 N6 2.198(5) 4_666
O1 N9 1.288(7) .
O2 N9 1.303(7) .
O3 N9 1.270(7) .
O4 H1W 0.6861 .
O4 H2W 0.6866 .
O5 H3W 0.6516 .
O5 H4W 1.0002 .
O6 H5W 0.5498 .
O6 H6W 0.8183 .
O7 H7W 0.7015 .
O7 H8W 0.7814 .
O8 H9W 0.7157 .
O8 H10W 0.9099 .
N1 C1 1.329(7) .
N1 N2 1.388(7) .
N2 C2 1.308(8) .
N3 C1 1.353(8) .
N3 C2 1.362(8) .
N3 N4 1.409(7) .
N4 H4C 0.85(3) .
N5 C5 1.341(8) .
N5 C7 1.369(9) .
N5 C3 1.457(8) .
N6 C5 1.313(9) .
N6 C6 1.372(9) .
N6 Cu1 2.198(5) 4_565
N7 C8 1.346(8) .
N7 C10 1.388(8) .
N7 C4 1.460(8) .
N8 C8 1.321(8) .
N8 C9 1.371(8) .
N8 Cu1 1.991(5) 2_656
C1 C3 1.486(8) .
C2 C4 1.489(8) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 H5A 0.9400 .
C6 C7 1.356(10) .
C6 H6A 0.9400 .
C7 H7A 0.9400 .
C8 H8A 0.9400 .
C9 C10 1.351(10) .
C9 H9A 0.9400 .
C10 H10A 0.9400 .
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
O4 H1W O3 0.69 2.16 2.762(7) 147.0 4_665
O4 H2W O5 0.69 2.30 2.791(9) 130.4 .
O5 H3W O4 0.65 2.14 2.785(9) 171.4 3_656
O5 H4W O7 1.00 1.93 2.715(8) 133.5 .
O6 H5W O8 0.55 2.29 2.834(8) 172.9 .
O6 H6W O5 0.82 1.94 2.737(9) 164.4 .
O7 H7W O2 0.70 2.14 2.837(7) 178.3 4_665
O7 H8W O6 0.78 1.94 2.711(9) 168.0 3_756
O8 H9W N2 0.72 2.16 2.838(7) 157.1 .
O8 H10W O3 0.91 1.87 2.761(7) 166.9 1_655
N4 H4C O3 0.85(3) 2.05(4) 2.888(7) 169(9) 4_665
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
O2 Cu1 O1 N9 1.0(4) .
N8 Cu1 O1 N9 -159.4(4) 2_646
N1 Cu1 O1 N9 -41.0(7) .
N6 Cu1 O1 N9 97.4(4) 4_666
N8 Cu1 O2 N9 50.9(7) 2_646
O1 Cu1 O2 N9 -0.9(4) .
N1 Cu1 O2 N9 163.5(4) .
N6 Cu1 O2 N9 -95.7(4) 4_666
O2 Cu1 N1 C1 -21.8(6) .
N8 Cu1 N1 C1 135.1(6) 2_646
O1 Cu1 N1 C1 16.1(10) .
N6 Cu1 N1 C1 -122.1(6) 4_666
N9 Cu1 N1 C1 -10.5(7) .
O2 Cu1 N1 N2 159.0(4) .
N8 Cu1 N1 N2 -44.1(4) 2_646
O1 Cu1 N1 N2 -163.1(5) .
N6 Cu1 N1 N2 58.7(5) 4_666
N9 Cu1 N1 N2 170.3(4) .
C1 N1 N2 C2 0.0(7) .
Cu1 N1 N2 C2 179.4(4) .
Cu1 O1 N9 O3 180.0(6) .
Cu1 O1 N9 O2 -1.5(6) .
Cu1 O2 N9 O3 -179.9(6) .
Cu1 O2 N9 O1 1.5(6) .
N2 N1 C1 N3 -0.5(7) .
Cu1 N1 C1 N3 -179.7(4) .
N2 N1 C1 C3 -179.1(6) .
Cu1 N1 C1 C3 1.7(10) .
C2 N3 C1 N1 0.8(7) .
N4 N3 C1 N1 178.9(5) .
C2 N3 C1 C3 179.5(5) .
N4 N3 C1 C3 -2.3(9) .
N1 N2 C2 N3 0.5(7) .
N1 N2 C2 C4 179.3(5) .
C1 N3 C2 N2 -0.8(7) .
N4 N3 C2 N2 -178.8(6) .
C1 N3 C2 C4 -179.6(6) .
N4 N3 C2 C4 2.4(10) .
C5 N5 C3 C1 -105.9(7) .
C7 N5 C3 C1 79.2(8) .
N1 C1 C3 N5 -100.3(7) .
N3 C1 C3 N5 81.2(7) .
C8 N7 C4 C2 -118.6(7) .
C10 N7 C4 C2 53.7(8) .
N2 C2 C4 N7 -103.2(7) .
N3 C2 C4 N7 75.5(8) .
C6 N6 C5 N5 -0.6(8) .
Cu1 N6 C5 N5 159.4(4) 4_565
C7 N5 C5 N6 0.3(8) .
C3 N5 C5 N6 -175.5(6) .
C5 N6 C6 C7 0.7(8) .
Cu1 N6 C6 C7 -161.0(5) 4_565
N6 C6 C7 N5 -0.6(9) .
C5 N5 C7 C6 0.2(8) .
C3 N5 C7 C6 175.9(6) .
C9 N8 C8 N7 -0.1(7) .
Cu1 N8 C8 N7 -179.9(4) 2_656
C10 N7 C8 N8 2.6(7) .
C4 N7 C8 N8 176.0(6) .
C8 N8 C9 C10 -2.5(8) .
Cu1 N8 C9 C10 177.3(5) 2_656
N8 C9 C10 N7 4.0(8) .
C8 N7 C10 C9 -4.0(8) .
C4 N7 C10 C9 -177.5(6) .
