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_7706176
_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 S2'
_chemical_formula_sum            'C30 H18 Fe N6 S2'
_chemical_formula_weight         587.535
_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                 99.241(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.733(7)
_cell_length_b                   13.515(7)
_cell_length_c                   15.753(8)
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.481
_cell_measurement_theta_min      3.014
_cell_volume                     2676(2)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9789
_diffrn_measured_fraction_theta_max 0.9713
_diffrn_measurement_device_type  'Rigaku RAPID FR'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.9789
_diffrn_reflns_Laue_measured_fraction_max 0.9713
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8540
_diffrn_reflns_point_group_measured_fraction_full 0.9789
_diffrn_reflns_point_group_measured_fraction_max 0.9713
_diffrn_reflns_theta_full        25.2425
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.8643
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1214.786
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.6934
_refine_diff_density_min         -0.7738
_refine_diff_density_rms         0.1144
_refine_ls_d_res_high            0.7702
_refine_ls_d_res_low             6.7575
_refine_ls_goodness_of_fit_ref   1.0889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0889
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+8.7399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1507
_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                2303
_reflns_number_total             2983
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt03990j2.cif
_cod_data_source_block           Fe-NCS
_cod_depositor_comments
'Adding full bibliography for 7706174--7706177.cif.'
_cod_database_code               7706176
_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. Others
 Fixed Sof: C3(0.5) H3(0.5) C1A(0.5) C2A(0.5) H2A(0.5) C10A(0.5) C13A(0.5)
 C14A(0.5) H14a(0.5) H14b(0.5) H14c(0.5) C6A(0.5) H6A(0.5) C5A(0.5) H5A(0.5)
 C11A(0.5) C7A(0.5) C9A(0.5) H9A(0.5) C8A(0.5) H8A(0.5) C11B(0.5) C5B(0.5)
 H5B(0.5) C6B(0.5) H6B(0.5) C8B(0.5) H8B(0.5) C14B(0.5) H14d(0.5) H14e(0.5)
 H14f(0.5) C9B(0.5) H9B(0.5) C10B(0.5) C13B(0.5) C2B(0.5) H2B(0.5) C1B(0.5)
 C7B(0.5) C1(0.5) H1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2A(H2A), C6A(H6A), C5A(H5A), C9A(H9A), C8A(H8A), C5B(H5B), C6B(H6B),
 C8B(H8B), C9B(H9B), C2B(H2B), C1(H1)
3.b Idealised Me refined as rotating group:
 C14A(H14a,H14b,H14c), C14B(H14d,H14e,H14f)
;
_olex2_submission_special_instructions 'No special instructions were received'