Simultaneous Manifestations of Metallic Conductivity and Single-Molecule Magnetism in a Layered Molecule-based Compound
Shen, Yongbing; Yamashita, Masahiro; Breedlove, Brian. K.; Herrmann, Carmen; Uchida, Kaiji; Cosquer, Goulven; Ishikawa, Manabu; Otsuka, Akihiro; Yoshina, Shinji K.; Yoshida, Takefumi; Yamochi, Hideki; Katagiri, Seiu; Ito, Hiroshi; Zhang, Haitao; Chemical Science  (2020) –; doi:10.1039/D0SC04040A

data_1558952
_publ_section_title
;
 Simultaneous Manifestations of Metallic Conductivity and Single-Molecule
 Magnetism in a Layered Molecule-based Compound&#x00A0;
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04040A
_journal_year                    2020
_chemical_formula_moiety
'C16 H20 Co N4 O8 S4, 4(C10 H8 O4 S4), 3(H2 O)'
_chemical_formula_sum            'C56 H58 Co N4 O27 S20'
_chemical_formula_weight         1919.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2019-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-06 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                102.965(12)
_cell_angle_beta                 101.501(14)
_cell_angle_gamma                99.116(18)
_cell_formula_units_Z            2
_cell_length_a                   12.498(12)
_cell_length_b                   13.717(14)
_cell_length_c                   22.91(2)
_cell_measurement_reflns_used    9067
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.3929
_cell_measurement_theta_min      3.0104
_cell_volume                     3665(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.35
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 88.7000
_diffrn_measured_fraction_theta_max 27.3929
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24593
_diffrn_reflns_theta_full        27.3514
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7669
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.7395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1976.5621
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.8000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         2.7842
_refine_diff_density_min         -1.0129
_refine_diff_density_rms         0.2362
_refine_ls_d_res_high            0.7735
_refine_ls_d_res_low             5.1165
_refine_ls_goodness_of_fit_ref   1.0266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    89
_refine_ls_number_parameters     986
_refine_ls_number_reflns         14567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0266
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+3.3443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2209
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                8726
_reflns_number_total             14567
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0sc04040a2.cif
_cod_data_source_block           190420_BO4_Copdms2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3664(6)
_cod_database_code               1558952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O27(H27a,H27b), O26(H26a,H26b), O25(H25a,H25b)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C30(H30a,H30b), C32(H32a,H32b), C9(H9a,H9b), C19(H19a,H19b),
 C40(H40a,H40b), C21(H21a,H21b), C1(H1a,H1b), C29(H29a,H29b), C31(H31a,H31b),
 C22(H22a,H22b), C11(H11a,H11b), C39(H39a,H39b), C10(H10a,H10b), C20(H20a,H20b),
  C2(H2a,H2b)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C02Q(H02Q), C52(H52), C53(H53), C54(H54),
 C55(H55)
2.d Idealised Me refined as rotating group:
 C48(H48a,H48b,H48c), C49(H49a,H49b,H49c), C47(H47a,H47b,H47c), C50(H50a,H50b,
 H50c)
;
_olex2_submission_special_instructions 'No special instructions were received'