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_7229145
_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         'C56 H56 Cu4 I4 N16'
_chemical_formula_sum            'C56 H56 Cu4 I4 N16'
_chemical_formula_weight         1714.92
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-14 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.588(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.421(7)
_cell_length_b                   15.653(6)
_cell_length_c                   23.368(9)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.23
_cell_volume                     6138(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0504
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            125324
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.553
_diffrn_reflns_theta_min         1.213
_exptl_absorpt_coefficient_mu    3.430
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6276
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         15604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+5.2267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9748
_reflns_number_total             15604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01193h3.cif
_cod_data_source_block           shelx_CCDC3
_cod_database_code               7229145
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              741