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_7109813
_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
'2(C57 H46 Cu2 F6 N16 O2 Si), 4(Cl O4), 11(C H Cl3)'
_chemical_formula_sum            'C62.5 H51.5 Cl18.5 Cu2 F6 N16 O10 Si'
_chemical_formula_weight         2111.69
_chemical_name_systematic
;
\m-Hexafluorosilicato-tetrakis[\m-1,3-bis(pyridazin-4-yl)benzene-
\k^2^N^2^:N^2'^]-aqua-methanoldicopper(II) bis-perchlorate, 
solvate with 5.5 chloroform
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.272(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8708(6)
_cell_length_b                   12.5785(5)
_cell_length_c                   50.263(2)
_cell_measurement_reflns_used    45147
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.27
_cell_volume                     8124.1(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.1157
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            45147
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.8470
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         15944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0793
_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^)+(0.0489P)^2^+28.7127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                9456
_reflns_number_total             15944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45271a.txt
_cod_data_source_block           (3)
_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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C62.50 H51.50 Cl18.50 Cu2 F6 N16 O10 Si'
_cod_database_code               7109813