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_1575014
_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         'C78 H72 Mn O6 P6, Cl4 Zn, H2 O'
_chemical_formula_sum            'C78 H74 Cl4 Mn O7 P6 Zn'
_chemical_formula_weight         1571.33
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_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             2025-03-12T20:14:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-03-16 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2591(5)
_cell_length_b                   26.7307(12)
_cell_length_c                   25.1411(11)
_cell_measurement_reflns_used    44000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.361
_cell_measurement_wavelength     0.71073
_cell_volume                     7439.4(6)
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44000
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.361
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 5698 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.070(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     880
_refine_ls_number_reflns         13591
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+13.9118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.087
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                12908
_reflns_number_total             13591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00404g2.cif
_cod_data_source_block           compound_4
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1575014
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              11237