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_4350050
_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         'C30 H30 Fe N6 S2'
_chemical_formula_sum            'C30 H30 Fe N6 S2'
_chemical_formula_weight         594.59
_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_Int_Tables_number      14
_audit_creation_date             2017-10-23
_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                 115.085(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9005(6)
_cell_length_b                   35.872(2)
_cell_length_c                   9.8596(6)
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.05
_cell_volume                     2851.0(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123.0
_diffrn_measured_fraction_theta_full 0.9858
_diffrn_measured_fraction_theta_max 0.9858
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16371
_diffrn_reflns_theta_full        25.3314
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3851
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1242.7372
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.6960
_refine_diff_density_min         -0.7746
_refine_diff_density_rms         0.1743
_refine_ls_d_res_high            0.8306
_refine_ls_d_res_low             6.6840
_refine_ls_goodness_of_fit_ref   1.0751
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0751
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+2.2719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              43
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                3652
_reflns_number_total             5136
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9qi00577c2.cif
_cod_data_source_block           d171020a_0m
_cod_database_code               4350050
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C22(H22A,H22B), C15(H15A,H15B), C8(H8A,H8B), C7(H7A,
 H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C4(H4), C28(H28), C13(H13), C2(H2), C1(H1), C21(H21),
 C12(H12), C14(H14), C11(H11), C17(H17), C26(H26), C27(H27), C3(H3), C20(H20),
 C18(H18), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'