Reversible stimulus-responsive Cu(I) iodide pyridine coordination polymer
P. Amo-Ochoa; K. Hassanein; C. J. Gomez-Garcia; S. Benmansour; J. Perles; O. Castillo; J. I. Martinez; P. Oconf; F. Zamora; Chem.Commun. 51 (2015) 14306–; doi:10.1039/C5cc04746C

data_7117776
_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/[\s^2^(Fo^2^)+(0.0099P)^2^+1.4616P] where P=(Fo^2^+2Fc^2^)/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