Construction of an M3L2A6 cage with small windows from a flexible tripodal ligand and Cu(hfac)3.
Ikeda, Mari; Ohno, Keiji; Kasumi, Yuki; Kuwahara, Shunsuke; Habata, Yoichi; Inorganic chemistry 53 (2014) 24–26; doi:10.1021/ic402610q

data_4337579
_publ_section_title
;
 Construction of an M3L2A6 cage with small windows from a flexible
 tripodal ligand and Cu(hfac)3.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              24
_journal_page_last               26
_journal_paper_doi               10.1021/ic402610q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C103 H67 Cl3 Cu3 F36 N8 O12'
_chemical_formula_weight         2589.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 94.843(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.418(3)
_cell_length_b                   18.8328(17)
_cell_length_c                   20.7242(18)
_cell_measurement_temperature    173
_cell_volume                     11440.7(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83764
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         0.69
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.8278
_exptl_absorpt_correction_T_min  0.7614
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5196
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         3.110
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         28494
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3009
_refine_ls_wR_factor_ref         0.3487
_reflns_number_gt                15266
_reflns_number_total             28494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402610q_si_002.cif
_cod_data_source_block           CHCl3_complex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        11440.6(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4337579