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_7706177
_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 Co N6 S2'
_chemical_formula_sum            'C30 H18 Co N6 S2'
_chemical_formula_weight         591.631
_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
_audit_creation_date             2020-12-09
_audit_creation_method
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
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_audit_update_record
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2020-12-10 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.625(3)
_cell_length_b                   13.462(3)
_cell_length_c                   15.605(3)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.997
_cell_measurement_theta_min      2.717
_cell_volume                     2619.3(10)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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 0.9435
_diffrn_measured_fraction_theta_max 0.9435
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.9435
_diffrn_reflns_Laue_measured_fraction_max 0.9435
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21373
_diffrn_reflns_point_group_measured_fraction_full 0.9435
_diffrn_reflns_point_group_measured_fraction_max 0.9435
_diffrn_reflns_theta_full        25.9972
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       needle
_exptl_crystal_F_000             1222.787
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.4555
_refine_diff_density_min         -0.3334
_refine_diff_density_rms         0.0565
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             7.4965
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0794
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+3.2561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2185
_reflns_number_total             2440
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt03990j2.cif
_cod_data_source_block           Co-NCS
_cod_depositor_comments
'Adding full bibliography for 7706174--7706177.cif.'
_cod_original_cell_volume        2619.4(9)
_cod_database_code               7706177
_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(C1A) = Uanis(C1B) = Uanis(C14A) = Uanis(C14B)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N1A(0.5) N2A(0.5) C10A(0.5) C6A(0.5) C5A(0.5) C7A(0.5) H7A(0.5)
 C8A(0.5) H8A(0.5) C9A(0.5) C2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5) H4B(0.5)
 C5B(0.5) C6B(0.5) N1B(0.5) C2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5)
 C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) C14A(0.5) H14a(0.5)
 H14b(0.5) H14c(0.5) C7B(0.5) H7B(0.5) C8B(0.5) H8B(0.5) C9B(0.5) C11B(0.5)
 H11B(0.5) C12B(0.5) H12B(0.5) C13B(0.5) C14B(0.5) H14d(0.5) H14e(0.5)
 H14f(0.5) C1A(0.5) C1B(0.5) C10B(0.5) N2B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C8A(H8A), C3B(H3B), C4B(H4B), C3A(H3A), C4A(H4A), C11A(H11A),
 C12A(H12A), C7B(H7B), C8B(H8B), C11B(H11B), C12B(H12B)
5.b Fitted hexagon refined as free rotating group:
 C10A(C6A,C5A,C7A,C8A,C9A), C2B(C3B,C4B,C5B,C6B,N1B)
5.c Idealised Me refined as rotating group:
 C14A(H14a,H14b,H14c), C14B(H14d,H14e,H14f)
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_olex2_submission_special_instructions 'No special instructions were received'