#------------------------------------------------------------------------------
#$Date: 2015-09-14 10:49:09 +0300 (Mon, 14 Sep 2015) $
#$Revision: 156296 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117776.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_7117776
loop_
_publ_author_name
'P. Amo-Ochoa'
'K. Hassanein'
'C. J. Gomez-Garcia'
'S. Benmansour'
'J. Perles'
'O. Castillo'
'J. I. Martinez'
'P. Oconf'
'F. Zamora'
_publ_section_title
;
 Reversible stimulus-responsive Cu(I) iodide pyridine coordination polymer
;
_journal_name_full               Chem.Commun.
_journal_page_first              14306
_journal_paper_doi               10.1039/C5cc04746C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C5 H5 Cu I N3 O2'
_chemical_formula_weight         329.56
_chemical_name_systematic
;
catena-poly[(m3-iodide)(2-amino-5-nitropyridine)copper(I)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-31 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.07080(10)
_cell_length_b                   7.5386(2)
_cell_length_c                   28.2779(7)
_cell_measurement_reflns_used    5597
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      28.2299
_cell_measurement_theta_min      2.7990
_cell_volume                     867.69(4)
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12161
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.315
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    6.036
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0099P)²+1.4616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                1367
_reflns_number_total             1560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04746c2.cif
_cod_data_source_block           Compound-1a
_cod_database_code               7117776
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.22782(12) 0.08662(6) 0.47230(2) 0.03942(12) Uani 1 1 d . . . . .
I1 I 1.27913(5) -0.25864(3) 0.48858(2) 0.03351(8) Uani 1 1 d . . . . .
C1 C 0.9445(9) -0.0268(5) 0.38107(12) 0.0358(8) Uani 1 1 d . . . . .
H1 H 0.9031 -0.1271 0.3992 0.043 Uiso 1 1 calc R U . . .
C2 C 0.8326(9) -0.0227(5) 0.33511(12) 0.0380(9) Uani 1 1 d . . . . .
C3 C 0.8882(10) 0.1249(6) 0.30736(13) 0.0483(10) Uani 1 1 d . . . . .
H3 H 0.8125 0.1292 0.2762 0.058 Uiso 1 1 calc R U . . .
C4 C 1.0552(11) 0.2628(6) 0.32663(13) 0.0509(11) Uani 1 1 d . . . . .
H4 H 1.0973 0.3634 0.3087 0.061 Uiso 1 1 calc R U . . .
C5 C 1.1653(9) 0.2529(5) 0.37419(12) 0.0388(8) Uani 1 1 d . . . . .
N1 N 1.1109(7) 0.1076(4) 0.40094(9) 0.0338(7) Uani 1 1 d . . . . .
N2 N 0.6535(9) -0.1728(5) 0.31642(13) 0.0554(10) Uani 1 1 d . . . . .
N3 N 1.3259(10) 0.3871(5) 0.39458(12) 0.0609(10) Uani 1 1 d . . . . .
H3A H 1.3902 0.3790 0.4236 0.073 Uiso 1 1 calc R U . . .
H3B H 1.3653 0.4819 0.3787 0.073 Uiso 1 1 calc R U . . .
O1 O 0.6185(11) -0.3034(5) 0.34122(13) 0.0946(14) Uani 1 1 d . . . . .
O2 O 0.5397(10) -0.1633(5) 0.27623(11) 0.0839(11) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
N1 Cu1 I1 122.43(8) . 3_856
N1 Cu1 I1 105.10(8) . .
I1 Cu1 I1 110.782(18) 3_856 .
N1 Cu1 I1 101.38(8) . 3_756
I1 Cu1 I1 100.103(17) 3_856 3_756
I1 Cu1 I1 117.444(18) . 3_756
N1 Cu1 Cu1 116.13(9) . 3_756
I1 Cu1 Cu1 120.62(2) 3_856 3_756
I1 Cu1 Cu1 59.406(18) . 3_756
I1 Cu1 Cu1 58.038(18) 3_756 3_756
N1 Cu1 Cu1 134.42(9) . 3_856
I1 Cu1 Cu1 55.875(15) 3_856 3_856
I1 Cu1 Cu1 54.908(16) . 3_856
I1 Cu1 Cu1 124.17(2) 3_756 3_856
Cu1 Cu1 Cu1 89.72(3) 3_756 3_856
Cu1 I1 Cu1 69.217(18) 3_856 .
Cu1 I1 Cu1 100.104(17) 3_856 3_756
Cu1 I1 Cu1 62.555(18) . 3_756
N1 C1 C2 122.7(3) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 120.1(4) . .
C1 C2 N2 119.2(3) . .
C3 C2 N2 120.7(3) . .
C4 C3 C2 118.4(3) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C3 C4 C5 119.5(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N3 C5 N1 117.2(3) . .
N3 C5 C4 121.2(4) . .
N1 C5 C4 121.5(4) . .
C1 N1 C5 117.7(3) . .
C1 N1 Cu1 117.3(2) . .
C5 N1 Cu1 124.7(2) . .
O1 N2 O2 122.5(4) . .
O1 N2 C2 119.1(3) . .
O2 N2 C2 118.5(4) . .
C5 N3 H3A 120.0 . .
C5 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.072(3) .
Cu1 I1 2.6201(5) 3_856
Cu1 I1 2.6508(5) .
Cu1 I1 2.6896(5) 3_756
Cu1 Cu1 2.7728(9) 3_756
Cu1 Cu1 2.9938(9) 3_856
I1 Cu1 2.6201(5) 3_856
I1 Cu1 2.6896(5) 3_756
C1 N1 1.338(4) .
C1 C2 1.371(5) .
C1 H1 0.9300 .
C2 C3 1.382(5) .
C2 N2 1.442(5) .
C3 C4 1.352(6) .
C3 H3 0.9300 .
C4 C5 1.413(5) .
C4 H4 0.9300 .
C5 N3 1.331(5) .
C5 N1 1.351(5) .
N2 O1 1.218(5) .
N2 O2 1.223(4) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
