Self-assembly cavitand precisely recognizing hexafluorosilicate: a concerted action of two coordination and twelve CHF bonds
Anna S. Degtyarenko; Eduard B. Rusanov; Antonio Bauza; Antonio Frontera; Harald Krautscheid; Alexander N. Chernega; Andriy A. Mokhire; Konstantin V. Domasevitch; Chem.Commun. 49 (2013) 9018–; doi:10.1039/c3cc45271a

data_7109808
_publ_section_title
;
 Self-assembly cavitand precisely recognizing hexafluorosilicate: a
 concerted action of two coordination and twelve CHF bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              9018
_journal_paper_doi               10.1039/c3cc45271a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C58 H48 Cu2 F6 Ge0.07 N16 O2 Si0.93, F6 Ge0.33 Si0.67, 3(C H4 O)'
_chemical_formula_sum            'C61 H60 Cu2 F12 Ge0.4 N16 O5 Si1.6'
_chemical_formula_weight         1526.31
_chemical_name_systematic
;
\m-[Hexafluorosilicato/Hexafluorogermanate 0.93:0.07]-
tetrakis[\m-1,3-bis(pyridazin-4-yl)benzene-
\k^2^N^2^:N^2'^]-dimethanol-dicopper(II) 
Hexafluorosilicate/Hexafluorogermanate 0.67:0.33, 
solvate with 3 methanol
;
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1776(8)
_cell_length_b                   17.1776(8)
_cell_length_c                   20.715(2)
_cell_measurement_reflns_used    15148
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      5.14
_cell_volume                     6112.4(7)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15148
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.7987
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3117
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                2031
_reflns_number_total             3195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45271a.txt
_cod_data_source_block           (1a)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        6112.5(8)
_cod_original_formula_sum        'C61 H60 Cu2 F12 Ge0.40 N16 O5 Si1.60'
_cod_database_code               7109808