Capture of volatile iodine by newly prepared and characterized non-porous [CuI]n-based coordination polymers
Tarassoli, Abbas; Nobakht, Valiollah; Baladi, Elham; CARLUCCI, LUCIA; Proserpio, Davide M.; CrystEngComm  (2017) –; doi:10.1039/C7CE01193H

data_7229144
_publ_section_title
;
 Capture of volatile iodine by newly prepared and characterized non-porous
 [CuI]n-based coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01193H
_journal_year                    2017
_chemical_formula_moiety         'C18 H22 Cu I N4'
_chemical_formula_sum            'C18 H22 Cu I N4'
_chemical_formula_weight         484.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                91.656(2)
_cell_angle_beta                 97.796(2)
_cell_angle_gamma                101.320(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8660(12)
_cell_length_b                   9.0619(12)
_cell_length_c                   12.1365(16)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.24
_cell_measurement_theta_min      2.30
_cell_volume                     945.7(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22405
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.760
_diffrn_reflns_theta_min         2.296
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7463
_exptl_transmission_factor_min   0.5936
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.5292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5062
_reflns_number_total             5946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01193h3.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7229144
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              30696