Mutual stabilisation between MII4L6tetrahedra and MIIX42−metallate guests
Riddell, Imogen A.; Ronson, Tanya K.; Nitschke, Jonathan R.; Chem. Sci. 6 (2015) 3533–; doi:10.1039/C5SC01083G

data_1519434
_publ_section_title
;
 Mutual stabilisation between MII4L6tetrahedra and MIIX42&#x2212;metallate
 guests
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3533
_journal_paper_doi               10.1039/C5SC01083G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C156 H132 Co4 N24, 3.04(F6 Sb) 4.96(F6 P) '
_chemical_formula_sum            'C156 H132 Co4 F48 N24 P4.96 Sb3.04'
_chemical_formula_weight         4014.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.245(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.7451(7)
_cell_length_b                   25.1150(4)
_cell_length_c                   39.7763(10)
_cell_measurement_reflns_used    20676
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      44.7455
_cell_measurement_theta_min      3.3086
_cell_volume                     43003.8(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53033
_diffrn_reflns_theta_full        44.72
_diffrn_reflns_theta_max         44.72
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    6.412
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             16032
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile. diethyl ether'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1592
_refine_ls_number_reflns         16916
_refine_ls_number_restraints     1028
_refine_ls_restrained_S_all      1.490
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.1016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1958P)^2^+214.7197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.3025
_reflns_number_gt                13176
_reflns_number_total             16916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01083g2.cif
_cod_data_source_block           ir742m
_cod_depositor_comments
;Adding full bibliography for 1519432--1519435.cif.

The following automatic conversions were performed:
data name '_symmetry_inl_tables_number' replaced with
'_symmetry_Int_Tables_number' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519434