Supramolecular aggregation of Ni(salen) with (C6F5)2Hg and [o-C6F4Hg]3.
Tsunoda, Mitsukimi; Fleischmann, Martin; Jones, J. Stuart; Bhuvanesh, Nattamai; Scheer, Manfred; Gabbaï, François P; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5045–5051; doi:10.1039/c5dt01887k

data_7038297
_publ_section_title
;
 Supramolecular aggregation of Ni(salen) with (C6F5)2Hg and [o-C6F4Hg]3.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5045
_journal_page_last               5051
_journal_paper_doi               10.1039/c5dt01887k
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C18 F12 Hg3, C16 H14 N2 Ni O2'
_chemical_formula_sum            'C34 H14 F12 Hg3 N2 Ni O2'
_chemical_formula_weight         1370.93
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-05-18 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.963(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6122(15)
_cell_length_b                   22.596(2)
_cell_length_c                   12.2925(13)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.61
_cell_volume                     3308.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGraph (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-2011 (Burla, 2012)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20264
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    14.545
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker(2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.753
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.058
_refine_diff_density_max         2.184
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.100(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8112
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                7652
_reflns_number_total             8112
_reflns_threshold_expression     >2\s(i)
_cod_data_source_file            c5dt01887k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038296--7038298.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7038297