#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/39/7113996.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_7113996
loop_
_publ_author_name
'Lu, Jack Y.'
'Babb, Amy M.'
_publ_section_title
;
 An extremely stable open-framework metal--organic polymer with expandable
 structure and selective adsorption capabilityElectronic supplementary
 information (ESI) available: Figs. S1 and S2: views of propanol inclusion
 structure. See http://www.rsc.org/suppdata/cc/b2/b200213b/
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1340
_journal_paper_doi               10.1039/b200213b
_journal_year                    2002
_chemical_formula_moiety         'C12 H8 N2 O4 Cu, 2 H2 O'
_chemical_formula_sum            'C12 H12 Cu N2 O6'
_chemical_formula_weight         343.78
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 98.068(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9579(4)
_cell_length_b                   25.0785(20)
_cell_length_c                   10.9881(9)
_cell_measurement_reflns_used    3196
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.62
_cell_volume                     1352.70(19)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3519
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.8960
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square column'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1937
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+1.2671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                1884
_reflns_number_total             1976
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            b200213b.txt
_cod_data_source_block           spiral_complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C12 H12 N2 O6 Cu'
_cod_database_code               7113996
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'
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
Cu Cu 0.05679(4) 0.113269(9) 0.78373(3) 0.01404(9) Uani 1 1 d .
O1 O 0.3721(5) 0.32938(10) 1.1785(2) 0.0188(6) Uani 1 1 d .
O2 O 0.6884(5) 0.34140(8) 1.0551(2) 0.0312(5) Uani 1 1 d .
O3 O -0.7062(5) -0.06069(8) 0.37844(19) 0.0194(5) Uani 1 1 d .
O4 O -0.3055(4) -0.10303(7) 0.38772(19) 0.0214(4) Uani 1 1 d .
O5 O 0.6852(7) 0.38037(14) 0.8142(3) 0.0606(9) Uani 1 1 d G
H5A H 0.7050 0.3660 0.8950 0.085 Uiso 1 1 d G
H5B H 0.5085 0.3751 0.7698 0.085 Uiso 1 1 d G
O6 O 1.1479(8) 0.35694(19) 0.7071(4) 0.0857(12) Uani 1 1 d G
H6A H 1.0104 0.3596 0.7590 0.120 Uiso 1 1 d G
H6B H 1.1207 0.3807 0.6391 0.120 Uiso 1 1 d G
N1 N 0.2072(6) 0.17471(12) 0.8915(3) 0.0184(7) Uani 1 1 d .
N2 N -0.1013(5) 0.05545(11) 0.6661(2) 0.0179(6) Uani 1 1 d .
C1 C 0.1048(7) 0.18984(13) 0.9929(3) 0.0221(7) Uani 1 1 d .
H1 H -0.0299 0.1685 1.0207 0.027 Uiso 1 1 calc R
C2 C 0.1880(8) 0.23519(13) 1.0579(3) 0.0229(8) Uani 1 1 d .
H2 H 0.1112 0.2444 1.1285 0.027 Uiso 1 1 calc R
C3 C 0.3872(7) 0.26724(13) 1.0178(3) 0.0185(7) Uani 1 1 d .
C4 C 0.4957(6) 0.25163(10) 0.9131(3) 0.0204(6) Uani 1 1 d .
H4 H 0.6309 0.2723 0.8837 0.024 Uiso 1 1 calc R
C5 C 0.4023(6) 0.20531(10) 0.8528(2) 0.0204(6) Uani 1 1 d .
H5 H 0.4773 0.1948 0.7825 0.024 Uiso 1 1 calc R
C6 C 0.4919(7) 0.31715(12) 1.0879(3) 0.0181(7) Uani 1 1 d .
C7 C -0.3332(6) 0.06441(10) 0.5902(3) 0.0231(6) Uani 1 1 d .
H7 H -0.4174 0.0979 0.5926 0.028 Uiso 1 1 calc R
C8 C -0.4539(6) 0.02653(11) 0.5085(3) 0.0240(6) Uani 1 1 d .
H8 H -0.6185 0.0342 0.4579 0.029 Uiso 1 1 calc R
C9 C -0.3295(6) -0.02297(10) 0.5019(3) 0.0176(5) Uani 1 1 d .
C10 C -0.0883(6) -0.03222(10) 0.5804(3) 0.0215(6) Uani 1 1 d .
H10 H 0.0031 -0.0650 0.5781 0.026 Uiso 1 1 calc R
C11 C 0.0154(6) 0.00720(10) 0.6615(3) 0.0222(6) Uani 1 1 d .
H11 H 0.1748 0.0000 0.7161 0.027 Uiso 1 1 calc R
C12 C -0.4522(6) -0.06609(9) 0.4156(2) 0.0160(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
_geom_angle_site_symmetry_3
O3 Cu O1 170.68(11) 2_655 4_454
O3 Cu N1 93.28(10) 2_655 .
O1 Cu N1 83.75(7) 4_454 .
O3 Cu N2 90.38(8) 2_655 .
O1 Cu N2 92.38(11) 4_454 .
N1 Cu N2 175.98(12) . .
O3 Cu O4 96.54(9) 2_655 2
O1 Cu O4 92.42(9) 4_454 2
N1 Cu O4 92.53(11) . 2
N2 Cu O4 88.71(9) . 2
C6 O1 Cu 113.8(2) . 4
C12 O3 Cu 126.05(18) . 2_454
C12 O4 Cu 137.62(19) . 2_554
C1 N1 C5 118.2(3) . .
C1 N1 Cu 123.4(3) . .
C5 N1 Cu 118.1(2) . .
C7 N2 C11 117.6(3) . .
C7 N2 Cu 119.9(2) . .
C11 N2 Cu 122.53(19) . .
N1 C1 C2 122.9(4) . .
C1 C2 C3 119.2(3) . .
C2 C3 C4 118.2(2) . .
C2 C3 C6 121.4(3) . .
C4 C3 C6 120.4(3) . .
C5 C4 C3 119.3(3) . .
N1 C5 C4 122.2(3) . .
O2 C6 O1 125.6(3) . .
O2 C6 C3 118.7(3) . .
O1 C6 C3 115.6(3) . .
N2 C7 C8 122.9(3) . .
C7 C8 C9 119.4(2) . .
C10 C9 C8 117.7(2) . .
C10 C9 C12 120.4(2) . .
C8 C9 C12 122.0(2) . .
C11 C10 C9 119.4(2) . .
N2 C11 C10 123.0(2) . .
O4 C12 O3 125.9(2) . .
O4 C12 C9 119.4(2) . .
O3 C12 C9 114.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O3 1.965(2) 2_655
Cu O1 1.987(2) 4_454
Cu N1 2.021(3) .
Cu N2 2.026(3) .
Cu O4 2.275(2) 2
O1 C6 1.266(5) .
O1 Cu 1.987(2) 4
O2 C6 1.244(4) .
O3 C12 1.276(3) .
O3 Cu 1.965(2) 2_454
O4 C12 1.242(3) .
O4 Cu 2.275(2) 2_554
N1 C1 1.342(5) .
N1 C5 1.350(4) .
N2 C7 1.341(4) .
N2 C11 1.345(4) .
C1 C2 1.375(5) .
C2 C3 1.392(4) .
C3 C4 1.393(5) .
C3 C6 1.522(4) .
C4 C5 1.384(4) .
C7 C8 1.384(4) .
C8 C9 1.393(4) .
C9 C10 1.392(4) .
C9 C12 1.509(3) .
C10 C11 1.382(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
O5 H5A O2 0.95 1.88 2.820(4) 171.1 .
O5 H5B O6 0.95 1.88 2.819(5) 169.3 1_455
O6 H6A O5 0.95 1.87 2.784(6) 159.3 .
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
O3 Cu N1 C1 -89.1(3) 2_655
O1 Cu N1 C1 99.8(3) 4_454
N2 Cu N1 C1 115.5(18) .
O4 Cu N1 C1 7.6(3) 2
O3 Cu N1 C5 97.8(2) 2_655
O1 Cu N1 C5 -73.3(2) 4_454
N2 Cu N1 C5 -58(2) .
O4 Cu N1 C5 -165.5(2) 2
O3 Cu N2 C7 164.5(3) 2_655
O1 Cu N2 C7 -24.4(3) 4_454
N1 Cu N2 C7 -40(2) .
O4 Cu N2 C7 67.9(3) 2
O3 Cu N2 C11 -14.6(3) 2_655
O1 Cu N2 C11 156.5(3) 4_454
N1 Cu N2 C11 140.9(18) .
O4 Cu N2 C11 -111.1(3) 2
C5 N1 C1 C2 0.6(5) .
Cu N1 C1 C2 -172.5(3) .
N1 C1 C2 C3 0.0(5) .
C1 C2 C3 C4 -0.4(4) .
C1 C2 C3 C6 -178.5(4) .
C2 C3 C4 C5 0.2(4) .
C6 C3 C4 C5 178.3(3) .
C1 N1 C5 C4 -0.9(4) .
Cu N1 C5 C4 172.6(2) .
C3 C4 C5 N1 0.5(4) .
Cu O1 C6 O2 -8.1(4) 4
Cu O1 C6 C3 169.8(2) 4
C2 C3 C6 O2 173.0(3) .
C4 C3 C6 O2 -5.1(4) .
C2 C3 C6 O1 -5.0(4) .
C4 C3 C6 O1 176.9(3) .
C11 N2 C7 C8 -0.2(5) .
Cu N2 C7 C8 -179.3(3) .
N2 C7 C8 C9 -1.2(5) .
C7 C8 C9 C10 1.0(5) .
C7 C8 C9 C12 179.4(3) .
C8 C9 C10 C11 0.7(5) .
C12 C9 C10 C11 -177.8(3) .
C7 N2 C11 C10 2.0(5) .
Cu N2 C11 C10 -178.9(2) .
C9 C10 C11 N2 -2.3(5) .
Cu O4 C12 O3 115.2(3) 2_554
Cu O4 C12 C9 -65.5(4) 2_554
Cu O3 C12 O4 7.8(4) 2_454
Cu O3 C12 C9 -171.51(18) 2_454
C10 C9 C12 O4 -21.1(4) .
C8 C9 C12 O4 160.5(3) .
C10 C9 C12 O3 158.3(3) .
C8 C9 C12 O3 -20.1(4) .
