Photoluminescent, dielectric, and magnetic responsivity to the humidity variation in SHG-active pyroelectric manganese(ii)-based molecular material
Hoffman, Aleksander; Zychowicz, Mikolaj; Wang, Junhao; Matsuura, Keisuke; Kagawa, Fumitaka; Rzepiela, Jan; Heczko, Michal; Baś, Sebastian; Tokoro, Hiroko; Ohkoshi, Shin-ichi; Chorazy, Szymon; Chemical Science 16 (2025) 8979–8997; doi:10.1039/D5SC00404G

data_1575015
_publ_section_title
;
 Photoluminescent, dielectric, and magnetic responsivity to the humidity
 variation in SHG-active pyroelectric manganese(ii)-based molecular
 material
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              8979
_journal_page_last               8997
_journal_paper_doi               10.1039/D5SC00404G
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C75 H66 Mn O6 P6, Cl4 Mn, 2(C2 H3 N)'
_chemical_formula_sum            'C79 H72 Cl4 Mn2 N2 O6 P6'
_chemical_formula_weight         1582.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-01-24T18:10:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-01-24 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.420(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0568(5)
_cell_length_b                   19.8458(8)
_cell_length_c                   29.0464(12)
_cell_measurement_reflns_used    88987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.341
_cell_measurement_wavelength     0.710733
_cell_volume                     7524.3(5)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            88987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.341
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.977
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     894
_refine_ls_number_reflns         13290
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+25.7811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.146
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0
_reflns_number_gt                10842
_reflns_number_total             13290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00404g2.cif
_cod_data_source_block           compound_2_100K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575015
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              53466