Anion encapsulation promoted by anion⋯π interactions in rationally designed hexanuclear antiferromagnetic wheels: synthesis, structure and magnetic properties
Colacio, Enrique; Aouryaghal, Hakima; Mota, Antonio J.; Cano, Joan; Sillanpää, Reijo; Rodríguez-Diéguez, A.; CrystEngComm 11 (2009) 2054–; doi:10.1039/b906382j

data_7201242
_publ_section_title
;
 Anion encapsulation promoted by anion&#x22EF;\p interactions in
 rationally designed hexanuclear antiferromagnetic wheels: synthesis,
 structure and magnetic properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2054
_journal_paper_doi               10.1039/b906382j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C66 H114 B F6 N24 Ni6 O12'
_chemical_formula_weight         1912.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 130.773(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   23.206(5)
_cell_length_b                   20.746(5)
_cell_length_c                   16.193(5)
_cell_measurement_reflns_used    6028
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.52
_cell_volume                     5904(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.1160
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34133
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2002
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.694
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_refine_ls_number_reflns         7074
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_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+2.3724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                4736
_reflns_number_total             7074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906382j.txt
_cod_data_source_block           ar190
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7201242