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_7033751
_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 C18 Cl6 F10 Fe N6 O6'
_chemical_formula_sum            'C18 B2 Cl6 F10 Fe N6 O6'
_chemical_formula_weight         876.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2014-12-18
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;
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                90
_cell_angle_beta                 127.284(2)
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_cell_length_a                   25.812(3)
_cell_length_b                   8.0367(7)
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_cell_measurement_reflns_used    3538
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      2.72
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14156
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.539
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADA BS (Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.25
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3199
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0400P)^2^+3.4008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2884
_reflns_number_total             3199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03628j2.cif
_cod_data_source_block           vz477
_cod_depositor_comments
'Adding full bibliography for 7033751--7033755.cif.'
_cod_original_cell_volume        2649.0(4)
_cod_database_code               7033751
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.652
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
N3A \\sim N3B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N2B \\sim N2A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N1A \\sim N1B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
2. Others
 Fixed Sof: N1A(0.5) N2B(0.5) N3A(0.5) O1A(0.5) O2A(0.5) O3A(0.5) O1B(0.5)
 O2B(0.5) O3B(0.5) N3B(0.5) N2A(0.5) N1B(0.5)
;
_shelx_res_checksum              32544
_olex2_submission_special_instructions 'No special instructions were received'