Molecular design of cage iron(ii) and cobalt(ii,iii) complexes with a second fluorine-enriched superhydrophobic shell.
Belov, Alexander S.; Zelinskii, Genrikh E.; Varzatskii, Oleg A.; Belaya, Irina G.; Vologzhanina, Anna V.; Dolganov, Alexander V.; Novikov, Valentin V.; Voloshin, Yan Z.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3773–3784; doi:10.1039/c4dt03628j

data_7033755
_publ_section_title
;
 Molecular design of cage iron(ii) and cobalt(ii,iii) complexes with a
 second fluorine-enriched superhydrophobic shell.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3773
_journal_page_last               3784
_journal_paper_doi               10.1039/c4dt03628j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'B2 C96 Co3 F70 N12 O12 S12'
_chemical_formula_sum            'C96 B2 Co3 F70 N12 O12 S12'
_chemical_formula_weight         3426.21
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2014-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2014-12-21 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                74.782(2)
_cell_angle_beta                 80.604(3)
_cell_angle_gamma                77.766(3)
_cell_formula_units_Z            1
_cell_length_a                   13.3364(13)
_cell_length_b                   14.2292(13)
_cell_length_c                   16.1096(16)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.62
_cell_volume                     2864.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.2098
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28736
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.752
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.9366
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Shelcrik, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       plate
_exptl_crystal_F_000             1669
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         13800
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+1.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5945
_reflns_number_total             13800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03628j2.cif
_cod_data_source_block           gz23
_cod_depositor_comments
'Adding full bibliography for 7033751--7033755.cif.'
_cod_database_code               7033755
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.813
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of
0.008 and sigma for terminal atoms of 0.008
Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18)
Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12)
2.a Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C19(C20,C21,C22,C23,C24),
 C25(C26,C27,C28,C29,C30), C31(C32,C33,C34,C35,C36), C37(C38,C39,C40,C41,C42),
 C43(C44,C45,C46,C47,C48)
;
_shelx_res_checksum              80638
_olex2_submission_special_instructions 'No special instructions were received'