Thermosalient effect of naphthalene diimide and tetrachlorocobaltate hybrid and changes of color and magnetic property by ammonia vapor
Masuda, Syunya; Kusumoto, Sotaro; Okamura, Masaya; Hikichi, Shiro; Tokunaga, Ryuya; Hayami, Shinya; Kim, Yang; Koide, Yoshihiro; Dalton Transactions  (2023) –; doi:10.1039/D3DT01822A

data_7713433
_publ_section_title
;
 Thermosalient effect of naphthalene diimide and tetrachlorocobaltate
 hybrid and changes of color and magnetic property by ammonia vapor
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01822A
_journal_year                    2023
_chemical_formula_moiety         'Cl4 Co, 2(C12 H7 N2 O2), H2 O'
_chemical_formula_sum            'C24 H16 Cl4 Co N4 O5'
_chemical_formula_weight         641.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-12-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-06 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                106.092(10)
_cell_angle_beta                 93.459(10)
_cell_angle_gamma                93.474(8)
_cell_formula_units_Z            2
_cell_length_a                   9.6173(10)
_cell_length_b                   9.7060(10)
_cell_length_c                   14.232(2)
_cell_measurement_reflns_used    3340
_cell_measurement_temperature    300
_cell_measurement_theta_max      24.0400
_cell_measurement_theta_min      2.1240
_cell_volume                     1270.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -100.00  80.00   0.50    5.00    --  -10.00  45.00  90.00  360
  2  \w    -70.00  50.00   0.50    5.00    --  -10.00  45.00   0.00  240
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9791
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.128
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1823P)^2^+1.1677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2801
_refine_ls_wR_factor_ref         0.3324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2800
_reflns_number_total             4856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01822a3.cif
_cod_data_source_block           220331_condi_autored
_cod_original_cell_volume        1269.9(3)
_cod_database_code               7713433
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3A), C12(H12), C23(H23), C5(H5), C11(H11), C24(H24), C13(H13),
 C15(H15), C14(H14), C17(H17), C1(H1A), C2(H2), C3(H3)
;
_shelx_res_checksum              4986
_shelx_hkl_checksum              36935
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;