Impact of nuclearity and topology on the single molecule magnet behaviour of hexaazatrinaphtylene-based cobalt complexes.
Lemes, Maykon A.; Magnan, François; Gabidullin, Bulat; Brusso, Jaclyn; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4678–4684; doi:10.1039/c8dt00324f

data_7045776
_publ_section_title
;
 Impact of nuclearity and topology on the single molecule magnet behaviour
 of hexaazatrinaphtylene-based cobalt complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4678
_journal_page_last               4684
_journal_paper_doi               10.1039/c8dt00324f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C44 H16 Co2 F24 N6 O8, C7 H8'
_chemical_formula_sum            'C51 H24 Co2 F24 N6 O8'
_chemical_formula_weight         1422.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-02-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-28 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2906(7)
_cell_length_b                   9.6629(4)
_cell_length_c                   31.6337(13)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.21
_cell_volume                     5542.0(4)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            65591
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.601
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         13592
_refine_ls_number_restraints     658
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+2.1456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9934
_reflns_number_total             13592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00324f2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7045775--7045776.cif.'
_cod_database_code               7045776
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C26 \\sim C25'-C26 \\sim C30-C31 \\sim C30'-C31 \\sim C33-C34 \\sim
C33-C34' \\sim C38-C39 \\sim C38-
 C39'
 with sigma of 0.02
 C25-F1 \\sim C25-F2 \\sim C25-F3 \\sim C25'-F1' \\sim C25'-F2' \\sim C25'-F3'
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F1'-F2' \\sim F1'-F3' \\sim F2'-F3'
 with sigma of 0.04
 C26-F1 \\sim C26-F2 \\sim C26-F3 \\sim C26-F1' \\sim C26-F2' \\sim C26-F3'
 with sigma of 0.04
 C29-F4 \\sim C29-F5 \\sim C29-F6 \\sim C29-F4' \\sim C29-F5' \\sim C29-F6'
 with sigma of 0.02
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F4'-F5' \\sim F4'-F6' \\sim F5'-F6'
 with sigma of 0.04
 C28-F4 \\sim C28-F5 \\sim C28-F6 \\sim C28-F4' \\sim C28-F5' \\sim C28-F6'
 with sigma of 0.04
 C30-F7 \\sim C30-F8 \\sim C30-F9 \\sim C30'-F7' \\sim C30'-F8' \\sim C30'-F9'
 with sigma of 0.02
 F7-F8 \\sim F7-F9 \\sim F8-F9 \\sim F7'-F8' \\sim F7'-F9' \\sim F8'-F9'
 with sigma of 0.04
 C31-F7 \\sim C31-F8 \\sim C31-F9 \\sim C31-F7' \\sim C31-F8' \\sim C31-F9'
 with sigma of 0.04
 C34-F10 \\sim C34-F11 \\sim C34-F12 \\sim C34'-F10' \\sim C34'-F11' \\sim
C34'-F12'
 with sigma of 0.02
 F10-F11 \\sim F10-F12 \\sim F11-F12 \\sim F10'-F11' \\sim F10'-F12' \\sim
F11'-F12'
 with sigma of 0.04
 C33-F10 \\sim C33-F11 \\sim C33-F12 \\sim C33-F10' \\sim C33-F11' \\sim
C33-F12'
 with sigma of 0.04
 C35-F13 \\sim C35-F14 \\sim C35-F15 \\sim C35-F13' \\sim C35-F14' \\sim
C35-F15'
 with sigma of 0.02
 F13-F14 \\sim F13-F15 \\sim F14-F15 \\sim F13'-F14' \\sim F13'-F15' \\sim
F14'-F15'
 with sigma of 0.04
 C36-F13 \\sim C36-F14 \\sim C36-F15 \\sim C36-F13' \\sim C36-F14' \\sim
C36-F15'
 with sigma of 0.04
 C39-F16 \\sim C39-F17 \\sim C39-F18 \\sim C39'-F16' \\sim C39'-F17' \\sim
C39'-F18'
 with sigma of 0.02
 F16-F17 \\sim F16-F18 \\sim F17-F18 \\sim F16'-F17' \\sim F16'-F18' \\sim
F17'-F18'
 with sigma of 0.04
 C38-F16 \\sim C38-F17 \\sim C38-F18 \\sim C38-F16' \\sim C38-F17' \\sim
C38-F18'
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F17') \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C25) = Uanis(C25')
Uanis(C30) = Uanis(C30')
Uanis(C34) = Uanis(C34')
Uanis(C39) = Uanis(C39')
4. Rigid body (RIGU) restrains
 C26, C25, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C25', F1', F2', F3'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, F4', F5', F6'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C30, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C30', F7', F8', F9'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C34, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C34', F10', F11', F12'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C35, F13, F14, F15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C35, F13', F14', F15'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39', F16', F17', F18'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F4')=Sof(F5')=Sof(F6')=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(C34')=Sof(F10')=Sof(F11')=Sof(F12')=1-FVAR(2)
 Sof(C34)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F13')=Sof(F14')=Sof(F15')=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(C30')=Sof(F7')=Sof(F8')=Sof(F9')=1-FVAR(4)
 Sof(C30)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(C25')=Sof(F1')=Sof(F2')=Sof(F3')=1-FVAR(5)
 Sof(C25)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
 Sof(C39')=Sof(F16')=Sof(F17')=Sof(F18')=1-FVAR(6)
 Sof(C39)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(6)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C32(H32), C37(H37), C42(H42),
  C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
6.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
;
_shelx_res_checksum              40757
_olex2_submission_special_instructions 'No special instructions were received'