Magnetism in a helicate complexes arising with the tetradentate ligand.
Ohmagari, Hitomi; Nakaya, Manabu; Tanaka, Kaisei; Zenno, Hikaru; Akiyoshi, Ryohei; Sekine, Yoshihiro; Zhang, Yingjie; Min, Kil Sik; Hasegawa, Miki; Lindoy, Leonard F.; Hayami, Shinya; Dalton transactions (Cambridge, England : 2003) 50 (2021) 494–498; doi:10.1039/d0dt03990j

data_7706175
_publ_section_title
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 Magnetism in a helicate complexes arising with the tetradentate ligand.
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_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              494
_journal_page_last               498
_journal_paper_doi               10.1039/d0dt03990j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H18 Fe N6 Se2'
_chemical_formula_sum            'C30 H18 Fe N6 Se2'
_chemical_formula_weight         680.313
_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_Int_Tables_number      15
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-10 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.177(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.077(15)
_cell_length_b                   13.726(15)
_cell_length_c                   15.620(18)
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      6.464
_cell_volume                     2775(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9752
_diffrn_measurement_device_type  'Rigaku RAPID FR'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.9829
_diffrn_reflns_Laue_measured_fraction_max 0.9752
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8534
_diffrn_reflns_point_group_measured_fraction_full 0.9829
_diffrn_reflns_point_group_measured_fraction_max 0.9752
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    3.198
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       needle
_exptl_crystal_F_000             1353.677
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.5242
_refine_diff_density_min         -1.3834
_refine_diff_density_rms         0.2092
_refine_ls_d_res_high            0.7702
_refine_ls_d_res_low             6.3034
_refine_ls_goodness_of_fit_ref   1.1974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1974
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.1008
_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^)+(0.0687P)^2^+15.6759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2346
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                1922
_reflns_number_total             3110
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt03990j2.cif
_cod_data_source_block           Fe-NCSe
_cod_depositor_comments
'Adding full bibliography for 7706174--7706177.cif.'
_cod_database_code               7706175
_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. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C10B) = Uanis(C13A) = Uanis(C5A) = Uanis(C3) = Uanis(C17) =
Uanis(C7B) = Uanis(C11A) = Uanis(C2B) = Uanis(C8B) = Uanis(C4B) = Uanis(N2B) =
Uanis(C9)
Uanis(C2A) = Uanis(C1) = Uanis(C4A) = Uanis(C13B) = Uanis(C5B) = Uanis(C2) =
Uanis(C6) = Uanis(N2A) = Uanis(C10A) = Uanis(C11B) = Uanis(C7A) = Uanis(C12B) =
Uanis(C9B) = Uanis(C8A)
3. Others
 Fixed Sof: C2A(0.5) C1(0.5) H1(0.5) C4A(0.5) H4A(0.5) C5B(0.5) C6(0.5)
 N2A(0.5) C10A(0.5) C7A(0.5) H7A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) C8A(0.5)
 H8A(0.5) C2(0.5) C14B(0.5) H14a(0.5) H14b(0.5) H14c(0.5) C14A(0.5) H14d(0.5)
 H14e(0.5) H14f(0.5) C13B(0.5) C11B(0.5) H11B(0.5) C12B(0.5) H12B(0.5) C9B(0.5)
 C11A(0.5) H11A(0.5) C8B(0.5) H8B(0.5) C9(0.5) C10B(0.5) C17(0.5) C5A(0.5)
 C7B(0.5) H7B(0.5) C2B(0.5) C3(0.5) H3(0.5) C5(0.5) C4B(0.5) H4B(0.5) N2B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4A(H4A), C7A(H7A), C8A(H8A), C11B(H11B), C12B(H12B), C11A(H11A),
 C8B(H8B), C7B(H7B), C3(H3), C4B(H4B)
4.b Fitted hexagon refined as free rotating group:
 N1(C2A,C1,C4A,C5B,C6), C8B(C9,C10B,C17,C5A,C7B)
4.c Idealised Me refined as rotating group:
 C14B(H14a,H14b,H14c), C14A(H14d,H14e,H14f)
;
_olex2_submission_special_instructions 'No special instructions were received'