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_7041141
_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            'C17 H17 Br N3 Zn0.5'
_chemical_formula_weight         375.93
_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                   14.8955(11)
_cell_length_b                   22.5127(17)
_cell_length_c                   10.2599(7)
_cell_measurement_reflns_used    2121
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.86
_cell_measurement_theta_min      3.93
_cell_volume                     3440.5(4)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2141
_diffrn_reflns_av_unetI/netI     0.1373
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10455
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        66.205
_diffrn_reflns_theta_max         66.205
_diffrn_reflns_theta_min         3.927
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.954
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.090
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_refine_diff_density_max         0.798
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.152
_refine_ls_shift/su_mean         0.011
_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          0.2787
_refine_ls_wR_factor_ref         0.3070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1666
_reflns_number_total             2890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03803d2.cif
_cod_data_source_block           2MeCN_2
_cod_depositor_comments
'Adding full bibliography for 7041137--7041143.cif.'
_cod_original_formula_sum        'C17 H17 Br N3 Zn0.50'
_cod_database_code               7041141
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              77362