A C(π-hole)···Cl-Zn tetrel interaction driving a metal-organic supramolecular assembly
Ramirez de Arellano, Carmen; Adam, Rosa; Ballesteros-Garrido, Rafael; Abarca, Belén; Ballesteros, Rafael; Alkorta, Ibon; Elguero, Jose; Escrivá, Emilio; CrystEngComm  (2020) –; doi:10.1039/D0CE01272F

data_7241314
_publ_section_title
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 A C(\p-hole)&#x00B7;&#x00B7;&#x00B7;Cl-Zn tetrel interaction driving a
 metal-organic supramolecular assembly
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01272F
_journal_year                    2020
_chemical_formula_sum            'C22 H16 Br2 Cl4 N10 Zn2'
_chemical_formula_weight         852.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-28 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.054(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3058(5)
_cell_length_b                   12.5506(3)
_cell_length_c                   15.1113(4)
_cell_measurement_reflns_used    25570
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5875
_cell_measurement_theta_min      2.3866
_cell_volume                     2866.67(14)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies,2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies,2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies,2011)'
_computing_molecular_graphics    'CrystalMaker 2.1.5 (1994-2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Oxford diffraction-Supernova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61348
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.652
_diffrn_reflns_theta_min         2.394
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Agilent Technologies,2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         5055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0186
_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^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3960
_reflns_number_total             5055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01272f2.cif
_cod_data_source_block           ra4a250
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241314
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              61496