[C‒H⋯anion] interactions mediate the templation and anion binding properties of topologically non-trivial metal‒organic structures in aqueous solutions
Bilbeisi, Rana A.; Prakasam, Thirumurugan; Lusi, Matteo; El Khoury, Roberto; Platas-Iglesias, Carlos; Charbonnière, Loïc J.; Olsen, John-Carl; Elhabiri, Mourad; Trabolsi, Ali; Chem. Sci. 7 (2016) 2524–; doi:10.1039/C5SC04246A

data_1542912
_publ_section_title
;
 [C--H&#x22EF;anion] interactions mediate the templation and anion binding
 properties of topologically non-trivial metal--organic structures in
 aqueous solutions
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2524
_journal_paper_doi               10.1039/C5SC04246A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C111 H81 Br2 F18 N15 O22 Zn5'
_chemical_formula_weight         2805.57
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Heat-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-30 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_length_b                   23.023(4)
_cell_length_c                   16.459(3)
_cell_measurement_temperature    100(2)
_cell_volume                     7555(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.767
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Apex2 duo'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_laue_measured_fraction_full 0.767
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36252
_diffrn_reflns_point_group_measured_fraction_full 0.767
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.297
_diffrn_reflns_theta_min         2.685
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       plates
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0933
_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^)+(0.1950P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2711
_refine_ls_wR_factor_ref         0.2957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4289
_reflns_number_total             6994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc04246a1.cif
_cod_data_source_block           C:\sadsq_sq_d
_cod_original_cell_volume        7555(3)
_cod_database_code               1542912
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2014-3
_shelx_res_checksum              45902
_shelx_hkl_checksum              93323