#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117774.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_7117774
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            'C10 H10 Cu2 I2 N6 O4'
_chemical_formula_weight         659.14
_chemical_name_systematic
; 
catena-poly[(m3-iodide)(2-amino-5-nitropyridine)copper(I)] 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                90.00
_cell_angle_beta                 94.707(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.19820(10)
_cell_length_b                   14.3433(3)
_cell_length_c                   13.6017(3)
_cell_measurement_reflns_used    7803
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.9986
_cell_measurement_theta_min      2.8345
_cell_volume                     816.28(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16183
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    6.417
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_correction_T_min  0.3081
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & 
J.S. Reid. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2861
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0221
_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)+(0.0203P)²+0.4030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                2770
_reflns_number_total             2861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04746c2.cif
_cod_data_source_block           Compound-1LT
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               7117774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6943(13) -0.0892(4) 0.3852(4) 0.0215(13) Uani 1 1 d . . .
C2 C 0.8264(15) -0.1515(5) 0.4553(5) 0.0266(14) Uani 1 1 d . . .
C3 C 1.0416(13) -0.1191(4) 0.5250(4) 0.0229(13) Uani 1 1 d . . .
H3 H 1.1362 -0.1603 0.5737 0.028 Uiso 1 1 calc R . .
C4 C 1.1283(15) -0.0244(4) 0.5265(4) 0.0206(13) Uani 1 1 d . . .
C5 C 0.7849(13) 0.0034(4) 0.3893(4) 0.0198(14) Uani 1 1 d . . .
H5 H 0.6901 0.0451 0.3411 0.024 Uiso 1 1 calc R . .
C6 C 0.9406(14) 0.4559(4) 0.3999(4) 0.0220(14) Uani 1 1 d . . .
C7 C 1.0387(13) 0.5470(4) 0.3985(4) 0.0209(13) Uani 1 1 d . . .
C8 C 0.9206(15) 0.6069(5) 0.3252(5) 0.0293(15) Uani 1 1 d . . .
C9 C 0.7013(14) 0.5726(5) 0.2547(5) 0.0263(15) Uani 1 1 d . . .
C10 C 0.6044(16) 0.4785(4) 0.2582(5) 0.0197(11) Uani 1 1 d . . .
Cu1 Cu 1.09163(16) 0.17651(6) 0.45540(5) 0.02828(18) Uani 1 1 d . . .
Cu2 Cu 0.62418(16) 0.28184(5) 0.34643(5) 0.02729(18) Uani 1 1 d . . .
I1 I 1.11143(6) 0.20567(2) 0.25787(3) 0.02137(9) Uani 1 1 d . . .
I2 I 0.60652(7) 0.25582(3) 0.53936(3) 0.02163(9) Uani 1 1 d . . .
N1 N 1.0000(10) 0.0369(3) 0.4582(3) 0.0200(11) Uani 1 1 d . . .
N2 N 0.4614(13) -0.1202(4) 0.3059(4) 0.0263(12) Uani 1 1 d . . .
N3 N 1.3469(12) 0.0082(4) 0.5949(3) 0.0279(12) Uani 1 1 d . . .
H3A H 1.4026 0.0673 0.5945 0.034 Uiso 1 1 calc R . .
H3B H 1.4352 -0.0295 0.6404 0.034 Uiso 1 1 calc R . .
N4 N 0.7241(10) 0.4213(3) 0.3315(3) 0.0191(11) Uani 1 1 d . . .
N5 N 1.2726(12) 0.5772(4) 0.4755(4) 0.0290(13) Uani 1 1 d . . .
O1 O 0.4081(12) -0.2027(4) 0.2990(3) 0.0465(14) Uani 1 1 d . . .
O2 O 0.3315(11) -0.0602(3) 0.2515(3) 0.0379(12) Uani 1 1 d . . .
N6 N 0.3906(12) 0.4428(4) 0.1916(3) 0.0288(13) Uani 1 1 d . . .
H6A H 0.3319 0.3841 0.1961 0.035 Uiso 1 1 calc R . .
H6B H 0.3072 0.4777 0.1428 0.035 Uiso 1 1 calc R . .
O3 O 1.3372(13) 0.6598(4) 0.4819(4) 0.0500(14) Uani 1 1 d . . .
O4 O 1.3931(11) 0.5194(3) 0.5325(3) 0.0384(12) Uani 1 1 d . . .
H2 H 0.748(14) -0.214(4) 0.445(4) 0.032(18) Uiso 1 1 d . . .
H6 H 1.018(15) 0.424(5) 0.445(5) 0.04(2) Uiso 1 1 d . . .
H8 H 0.986(14) 0.668(4) 0.325(4) 0.025(16) Uiso 1 1 d . . .
H9 H 0.611(14) 0.601(4) 0.207(4) 0.022(16) Uiso 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'
I I -0.4742 1.8119 '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
C5 C1 C2 119.9(5) . .
C5 C1 N2 119.1(5) . .
C2 C1 N2 121.0(5) . .
C3 C2 C1 118.1(6) . .
C3 C2 H2 129(4) . .
C1 C2 H2 113(4) . .
C2 C3 C4 120.3(5) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
N3 C4 N1 117.4(5) . .
N3 C4 C3 120.7(5) . .
N1 C4 C3 121.9(5) . .
N1 C5 C1 122.8(5) . .
N1 C5 H5 118.6 . .
C1 C5 H5 118.6 . .
N4 C6 C7 122.1(6) . .
N4 C6 H6 122(5) . .
C7 C6 H6 116(5) . .
C6 C7 C8 120.9(6) . .
C6 C7 N5 117.6(5) . .
C8 C7 N5 121.5(6) . .
C9 C8 C7 117.7(6) . .
C9 C8 H8 122(4) . .
C7 C8 H8 121(4) . .
C8 C9 C10 120.1(6) . .
C8 C9 H9 127(4) . .
C10 C9 H9 113(4) . .
N6 C10 N4 117.2(5) . .
N6 C10 C9 121.8(6) . .
N4 C10 C9 120.9(5) . .
N1 Cu1 I2 124.62(13) . 1_655
N1 Cu1 I2 104.98(13) . .
I2 Cu1 I2 105.05(3) 1_655 .
N1 Cu1 I1 100.96(13) . .
I2 Cu1 I1 105.78(3) 1_655 .
I2 Cu1 I1 116.23(3) . .
N1 Cu1 Cu2 114.46(13) . .
I2 Cu1 Cu2 120.88(3) 1_655 .
I2 Cu1 Cu2 58.05(2) . .
I1 Cu1 Cu2 58.19(2) . .
N4 Cu2 I1 121.81(12) . 1_455
N4 Cu2 I2 104.86(13) . .
I1 Cu2 I2 107.89(3) 1_455 .
N4 Cu2 I1 100.49(13) . .
I1 Cu2 I1 104.56(3) 1_455 .
I2 Cu2 I1 117.97(3) . .
N4 Cu2 Cu1 115.89(12) . .
I1 Cu2 Cu1 122.15(3) 1_455 .
I2 Cu2 Cu1 58.47(2) . .
I1 Cu2 Cu1 59.50(2) . .
Cu2 I1 Cu2 104.56(3) 1_655 .
Cu2 I1 Cu1 72.61(2) 1_655 .
Cu2 I1 Cu1 62.31(2) . .
Cu1 I2 Cu2 73.71(2) 1_455 .
Cu1 I2 Cu1 105.05(3) 1_455 .
Cu2 I2 Cu1 63.48(2) . .
C5 N1 C4 117.0(5) . .
C5 N1 Cu1 117.2(4) . .
C4 N1 Cu1 125.7(4) . .
O1 N2 O2 124.6(5) . .
O1 N2 C1 117.6(5) . .
O2 N2 C1 117.8(5) . .
C4 N3 H3A 120.0 . .
C4 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C6 N4 C10 118.3(5) . .
C6 N4 Cu2 115.1(4) . .
C10 N4 Cu2 126.5(4) . .
O4 N5 O3 122.6(5) . .
O4 N5 C7 118.8(5) . .
O3 N5 C7 118.6(5) . .
C10 N6 H6A 120.0 . .
C10 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.382(8) .
C1 C2 1.388(8) .
C1 N2 1.464(7) .
C2 C3 1.338(8) .
C2 H2 0.97(6) .
C3 C4 1.406(8) .
C3 H3 0.9500 .
C4 N3 1.336(7) .
C4 N1 1.359(7) .
C5 N1 1.336(7) .
C5 H5 0.9500 .
C6 N4 1.342(7) .
C6 C7 1.371(8) .
C6 H6 0.81(6) .
C7 C8 1.378(9) .
C7 N5 1.441(7) .
C8 C9 1.365(9) .
C8 H8 0.91(6) .
C9 C10 1.411(8) .
C9 H9 0.83(6) .
C10 N6 1.326(8) .
C10 N4 1.356(7) .
Cu1 N1 2.039(5) .
Cu1 I2 2.6202(8) 1_655
Cu1 I2 2.6697(9) .
Cu1 I1 2.7271(8) .
Cu1 Cu2 2.8024(9) .
Cu2 N4 2.057(5) .
Cu2 I1 2.6178(7) 1_455
Cu2 I2 2.6576(8) .
Cu2 I1 2.6894(9) .
I1 Cu2 2.6178(7) 1_655
I2 Cu1 2.6202(8) 1_455
N2 O1 1.207(7) .
N2 O2 1.232(7) .
N3 H3A 0.8800 .
N3 H3B 0.8800 .
N5 O4 1.217(7) .
N5 O3 1.218(7) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
