#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/42/7114242.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_7114242
loop_
_publ_author_name
'Zaman, Md. Badruz'
'Udachin, Konstantin'
'Akhtaruzzaman, Md.'
'Yamashita, Yoshiro'
'Ripmeester, John A.'
_publ_section_title
;
 Organic/inorganic supramolecular channel frameworks containing a
 photosensitive azobenzene molecule as an included guest
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2322
_journal_paper_doi               10.1039/b204315g
_journal_year                    2002
_chemical_formula_moiety         4[Cu(NO3)2],(2C14H10N2),1.16(C10H10N2)
_chemical_formula_sum            'C123.52 H73.6 Cu4 N25.92 O24'
_chemical_formula_weight         639.74
_chemical_name_common            Cu(NO3)2*2(C14H10N2)*0.29(C10H10N2)
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   14.0360(10)
_cell_length_b                   22.980(2)
_cell_length_c                   9.0330(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2913.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17393
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.413
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0724P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3468
_reflns_number_total             3776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204315g.txt
_cod_data_source_block           z34
_cod_original_sg_symbol_H-M      C222(1)
_cod_original_formula_sum        'C123.52 H73.60 Cu4 N25.92 O24'
_cod_database_code               7114242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 1.0000 0.783233(2) 0.7500 0.01743(1) Uani 1 2 d S . .
O1 O 1.13002(3) 0.796045(13) 0.35411(3) 0.05927(10) Uani 1 1 d . . .
O2 O 1.137401(14) 0.785676(10) 0.59286(2) 0.02970(5) Uani 1 1 d . . .
O3 O 1.146603(19) 0.709897(11) 0.44893(3) 0.04505(7) Uani 1 1 d . . .
N1 N 0.929515(16) 0.721756(9) 0.63159(2) 0.02033(5) Uani 1 1 d . . .
N2 N 1.057155(15) 0.845778(9) 0.88026(2) 0.01869(5) Uani 1 1 d . . .
N3 N 1.139332(18) 0.763902(12) 0.46314(3) 0.03130(7) Uani 1 1 d . . .
C1 C 0.82986(2) 0.635312(12) 0.47962(3) 0.02565(7) Uani 1 1 d . . .
C2 C 0.87389(2) 0.680073(12) 0.40396(3) 0.02624(7) Uani 1 1 d . . .
H2 H 0.8702 0.6820 0.2991 0.031 Uiso 1 1 calc R . .
C3 C 0.92337(2) 0.721988(12) 0.48181(3) 0.02319(6) Uani 1 1 d . . .
H3 H 0.9543 0.7522 0.4284 0.028 Uiso 1 1 calc R . .
C4 C 0.88544(2) 0.678326(12) 0.70554(3) 0.02768(7) Uani 1 1 d . . .
H4 H 0.8896 0.6773 0.8105 0.033 Uiso 1 1 calc R . .
C5 C 0.83487(2) 0.635509(13) 0.63406(3) 0.03159(8) Uani 1 1 d . . .
H5 H 0.8034 0.6061 0.6895 0.038 Uiso 1 1 calc R . .
C6 C 0.78097(2) 0.589322(13) 0.40415(3) 0.02849(8) Uani 1 1 d . . .
C7 C 0.74362(2) 0.549930(13) 0.33922(3) 0.02990(8) Uani 1 1 d . . .
C8 C 0.703385(19) 0.505884(10) 0.25684(4) 0.02764(6) Uani 1 1 d . . .
C9 C 1.16985(2) 0.968703(12) 1.17914(3) 0.02942(8) Uani 1 1 d . . .
C10 C 1.13217(2) 0.926302(11) 1.08011(3) 0.02395(7) Uani 1 1 d . . .
C11 C 1.03368(2) 0.924245(12) 1.05042(3) 0.02595(7) Uani 1 1 d . . .
H11 H 0.9917 0.9505 1.0987 0.031 Uiso 1 1 calc R . .
C12 C 0.99811(2) 0.883811(9) 0.95049(3) 0.02254(6) Uani 1 1 d . . .
H12 H 0.9316 0.8827 0.9309 0.027 Uiso 1 1 calc R . .
C13 C 1.151681(19) 0.847833(11) 0.90809(3) 0.02184(6) Uani 1 1 d . . .
H13 H 1.1928 0.8217 0.8575 0.026 Uiso 1 1 calc R . .
C14 C 1.19028(2) 0.886697(12) 1.00759(3) 0.02484(7) Uani 1 1 d . . .
H14 H 1.2569 0.8864 1.0265 0.030 Uiso 1 1 calc R . .
N1A N 0.50829(6) 0.02489(5) -0.23359(14) 0.194(2) Uani 0.12 1 d PGU A -1
N2A N 0.51604(7) -0.01660(5) -0.14658(15) 0.194(2) Uani 0.12 1 d PGU A -1
C1A C 0.52540(6) 0.00986(5) -0.38476(14) 0.0434(8) Uani 0.12 1 d PGU A -1
C2A C 0.52773(7) 0.05650(6) -0.48361(15) 0.1187(16) Uani 0.12 1 d PGU A -1
H2A H 0.5184 0.0951 -0.4486 0.142 Uiso 0.12 1 calc PR A -1
C3A C 0.54370(8) 0.04650(7) -0.63388(14) 0.1506(12) Uani 0.12 1 d PGU A -1
H3A H 0.5453 0.0783 -0.7012 0.181 Uiso 0.12 1 calc PR A -1
C4A C 0.55740(9) -0.01015(8) -0.68539(15) 0.0657(9) Uani 0.12 1 d PGU A -1
H4A H 0.5684 -0.0170 -0.7877 0.079 Uiso 0.12 1 calc PR A -1
C5A C 0.55497(12) -0.05676(7) -0.58660(16) 0.1506(12) Uani 0.12 1 d PGU A -1
H5A H 0.5642 -0.0953 -0.6216 0.181 Uiso 0.12 1 calc PR A -1
C6A C 0.53895(10) -0.04675(6) -0.43623(15) 0.0692(8) Uani 0.12 1 d PGU A -1
H6A H 0.5373 -0.0785 -0.3689 0.083 Uiso 0.12 1 calc PR A -1
C7A C 0.49893(7) -0.00157(6) 0.00458(14) 0.0890(12) Uani 0.12 1 d PGU A -1
C8A C 0.49660(11) -0.04821(6) 0.10344(15) 0.1187(16) Uani 0.12 1 d PGDU A -1
H8A H 0.5059 -0.0868 0.0684 0.142 Uiso 0.12 1 calc PR A -1
C9A C 0.48063(11) -0.03822(8) 0.25371(15) 0.1506(12) Uani 0.12 1 d PGDU A -1
H9A H 0.4791 -0.0700 0.3210 0.181 Uiso 0.12 1 calc PR A -1
C10A C 0.46693(9) 0.01844(8) 0.30522(14) 0.0657(9) Uani 0.12 1 d PGDU A -1
H10A H 0.4560 0.0252 0.4075 0.079 Uiso 0.12 1 calc PR A -1
C11A C 0.46936(9) 0.06505(7) 0.20642(15) 0.1506(12) Uani 0.12 1 d PGDU A -1
H11A H 0.4601 0.1036 0.2415 0.181 Uiso 0.12 1 calc PR A -1
C12A C 0.48538(8) 0.05504(6) 0.05606(15) 0.0692(8) Uani 0.12 1 d PGDU A -1
H12A H 0.4871 0.0868 -0.0112 0.083 Uiso 0.12 1 calc PR A -1
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
N2 Cu1 N2 89.470(14) . 3_756
N2 Cu1 N1 173.866(9) . .
N2 Cu1 N1 89.697(12) 3_756 .
N2 Cu1 N1 89.697(11) . 3_756
N2 Cu1 N1 173.866(9) 3_756 3_756
N1 Cu1 N1 91.768(15) . 3_756
N2 Cu1 O2 90.500(12) . .
N2 Cu1 O2 87.591(12) 3_756 .
N1 Cu1 O2 95.536(12) . .
N1 Cu1 O2 86.340(12) 3_756 .
N2 Cu1 O2 87.591(12) . 3_756
N2 Cu1 O2 90.500(12) 3_756 3_756
N1 Cu1 O2 86.340(12) . 3_756
N1 Cu1 O2 95.536(12) 3_756 3_756
O2 Cu1 O2 177.313(11) . 3_756
N3 O2 Cu1 123.559(18) . .
C4 N1 C3 117.86(2) . .
C4 N1 Cu1 118.480(19) . .
C3 N1 Cu1 123.66(2) . .
C13 N2 C12 119.25(2) . .
C13 N2 Cu1 121.490(19) . .
C12 N2 Cu1 119.06(2) . .
O1 N3 O3 121.23(3) . .
O1 N3 O2 119.67(3) . .
O3 N3 O2 119.03(3) . .
C2 C1 C5 117.99(3) . .
C2 C1 C6 121.89(3) . .
C5 C1 C6 120.12(3) . .
C3 C2 C1 119.53(3) . .
N1 C3 C2 122.54(3) . .
N1 C4 C5 122.21(3) . .
C4 C5 C1 119.84(3) . .
C7 C6 C1 177.30(3) . .
C6 C7 C8 176.49(3) . .
C9 C8 C7 176.95(4) 5_444 .
C8 C9 C10 176.82(3) 5_556 .
C14 C10 C11 117.72(3) . .
C14 C10 C9 121.82(3) . .
C11 C10 C9 120.45(3) . .
C12 C11 C10 119.94(3) . .
N2 C12 C11 120.91(3) . .
N2 C13 C14 122.01(3) . .
C13 C14 C10 120.15(3) . .
N2A N1A C1A 113.9 . .
N1A N2A C7A 113.9 . .
C6A C1A C2A 120.0 . .
C6A C1A N1A 124.5 . .
C2A C1A N1A 115.5 . .
C3A C2A C1A 120.0 . .
C2A C3A C4A 120.0 . .
C5A C4A C3A 120.0 . .
C4A C5A C6A 120.0 . .
C1A C6A C5A 120.0 . .
C12A C7A C8A 120.0 . .
C12A C7A N2A 124.5 . .
C8A C7A N2A 115.5 . .
C9A C8A C7A 120.0 . .
C8A C9A C10A 120.0 . .
C11A C10A C9A 120.0 . .
C10A C11A C12A 120.0 . .
C7A C12A C11A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.0233(3) .
Cu1 N2 2.0233(3) 3_756
Cu1 N1 2.0295(3) .
Cu1 N1 2.0295(3) 3_756
Cu1 O2 2.3953(3) .
Cu1 O2 2.3953(3) 3_756
O1 N3 1.2380(4) .
O2 N3 1.2744(4) .
O3 N3 1.2518(4) .
N1 C4 1.3509(4) .
N1 C3 1.3557(4) .
N2 C13 1.3512(4) .
N2 C12 1.3614(4) .
C1 C2 1.3810(4) .
C1 C5 1.3968(4) .
C1 C6 1.4327(4) .
C2 C3 1.3801(4) .
C4 C5 1.3744(4) .
C6 C7 1.1992(4) .
C7 C8 1.3774(4) .
C8 C9 1.2018(4) 5_444
C9 C8 1.2018(4) 5_556
C9 C10 1.4245(4) .
C10 C14 1.3866(4) .
C10 C11 1.4090(4) .
C11 C12 1.3883(4) .
C13 C14 1.3780(4) .
N1A N2A 1.2404 .
N1A C1A 1.4288 .
N2A C7A 1.4288 .
C1A C6A 1.3946 .
C1A C2A 1.3954 .
C2A C3A 1.3948 .
C3A C4A 1.3958 .
C4A C5A 1.3946 .
C5A C6A 1.3958 .
C7A C12A 1.3944 .
C7A C8A 1.3954 .
C8A C9A 1.3948 .
C9A C10A 1.3958 .
C10A C11A 1.3946 .
C11A C12A 1.3959 .
