Selective adsorption of chlorinated volatile organic compound vapours by microcrystalline 1D coordination polymers.
Cametti, Massimo; Martí-Rujas, Javier; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18832–18837; doi:10.1039/c6dt03803d

data_7041142
_publ_section_title
;
 Selective adsorption of chlorinated volatile organic compound vapours by
 microcrystalline 1D coordination polymers.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18832
_journal_page_last               18837
_journal_paper_doi               10.1039/c6dt03803d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C16.5 H15.75 I N2.5 Zn0.5'
_chemical_formula_weight         408.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-24 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.077(3)
_cell_length_b                   22.570(4)
_cell_length_c                   10.412(2)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      46.01
_cell_measurement_theta_min      3.92
_cell_volume                     3543.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3672
_diffrn_reflns_av_unetI/netI     0.1413
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11232
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        66.084
_diffrn_reflns_theta_max         66.084
_diffrn_reflns_theta_min         3.917
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    14.850
_exptl_absorpt_correction_T_max  0.0560
_exptl_absorpt_correction_T_min  0.0042
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
'Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)A31,146-148) is used with some modification'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       prism
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2136
_refine_ls_R_factor_gt           0.1506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3736
_refine_ls_wR_factor_ref         0.4593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                796
_reflns_number_total             3012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03803d2.cif
_cod_data_source_block           3MeCN
_cod_depositor_comments
'Adding full bibliography for 7041137--7041143.cif.'
_cod_original_cell_volume        3543.2(11)
_cod_original_formula_sum        'C16.50 H15.75 I N2.50 Zn0.50'
_cod_database_code               7041142
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.155
_shelx_estimated_absorpt_t_max   0.318
_shelx_res_checksum              20174