Investigation of SCO property‒structural relationships in a family of mononuclear Fe(ii) complexes
Chen, Xiu-Qin; Cai, You-De; Ye, Yi-Shan; Tong, Ming-Liang; Bao, Xin; Inorganic Chemistry Frontiers 6 (2019) 2194–; doi:10.1039/C9QI00577C

data_4350051
_publ_section_title
;
 Investigation of SCO property--structural relationships in a family of
 mononuclear Fe(ii) complexes
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2194
_journal_paper_doi               10.1039/C9QI00577C
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         '3(C26 H32 B2 Fe N6)'
_chemical_formula_sum            'C78 H96 B6 Fe3 N18'
_chemical_formula_weight         1518.13
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-05-17 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.887(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.453(3)
_cell_length_b                   18.8759(18)
_cell_length_c                   18.3057(18)
_cell_measurement_reflns_used    1849
_cell_measurement_temperature    123
_cell_measurement_theta_max      21.2804
_cell_measurement_theta_min      2.5083
_cell_volume                     7930.1(15)
_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      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.1866
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         1.397
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       plate
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         15974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6394
_reflns_number_total             15974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00577c2.cif
_cod_data_source_block           151117a_0m_pl
_cod_database_code               4350051
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C43B) = Uanis(C44B) = Uanis(C42B) = Uanis(N10B) = Uanis(C46B) =
Uanis(C47B) = Uanis(C48B) = Uanis(C49B) = Uanis(C0AA) = Uanis(C45B)
Uanis(N10A) = Uanis(C42A) = Uanis(C43A) = Uanis(C44A) = Uanis(C45A) =
Uanis(C50B) = Uanis(C49A) = Uanis(C48A) = Uanis(C46A) = Uanis(C47A)
3. Others
 Fixed Sof: N10A(0.514) H41C(0.514) H41D(0.514) H41A(0.486) H41B(0.486)
 C42A(0.514) C43A(0.514) H43A(0.514) C44A(0.514) H44A(0.514) N10B(0.486)
 C42B(0.486) C43B(0.486) H43B(0.486) C44B(0.486) H44B(0.486) C0AA(0.537)
 H0AA(0.537) C45B(0.537) C46A(0.537) C47A(0.537) H47A(0.537) C48A(0.537)
 H48A(0.537) C49A(0.537) H49A(0.537) C45A(0.463) C46B(0.463) C47B(0.463)
 H47B(0.463) C48B(0.463) H48B(0.463) C49B(0.463) H49B(0.463) C50B(0.463)
 H50B(0.463)
4.a Riding coordinates:
 B103(H10F,H10G,H10H), B106(H10I,H10J,H10K), B78(H78A,H78B,H78C), B91(H91A,
 H91B,H91C), C44A(H44A), B99(H99A,H99B,H99C), B100(H10A,H10B,H10C), C44B(H44B),
 C0AA(H0AA), C49A(H49A), C49B(H49B), C50B(H50B)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10D,H10E), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C62(H62A,
 H62B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B), C36(H36A,H36B),
 C38(H38A,H38B), C39(H39A,H39B), C41(H41C,H41D), C41(H41A,H41B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C17(H17), C18(H18), C21(H21),
 C22(H22), C23(H23), C24(H24), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59),
  C60(H60), C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76),
 C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C43A(H43A),
 C43B(H43B), C47A(H47A), C48A(H48A), C47B(H47B), C48B(H48B)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C63(H63A,H63B,H63C), C66(H66A,H66B,
 H66C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'