#------------------------------------------------------------------------------
#$Date: 2025-07-04 18:36:54 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575016
loop_
_publ_author_name
'Hoffman, Aleksander'
'Zychowicz, Mikolaj'
'Wang, Junhao'
'Matsuura, Keisuke'
'Kagawa, Fumitaka'
'Rzepiela, Jan'
'Heczko, Michal'
'Baś, Sebastian'
'Tokoro, Hiroko'
'Ohkoshi, Shin-ichi'
'Chorazy, Szymon'
_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         '2(C26 H24 Cl2 O2 P2 Zn), O'
_chemical_formula_sum            'C52 H48 Cl4 O5 P4 Zn2'
_chemical_formula_weight         1149.36
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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             2025-03-17T19:24:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-03-17 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   26.4176(14)
_cell_length_b                   26.4176(14)
_cell_length_c                   20.5907(17)
_cell_measurement_reflns_used    66417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.393
_cell_measurement_theta_min      2.555
_cell_measurement_wavelength     0.71073
_cell_volume                     12444.8(14)
_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       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66417
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         2.555
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5292
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.034
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0757
_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/[σ²(Fo²)+(0.0562P)²+192.7475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0
_reflns_number_gt                5040
_reflns_number_total             5659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00404g2.cif
_cod_data_source_block           compound_3
_cod_original_cell_volume        12444.8(17)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1575016
_shelx_shelxl_version_number     2019/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.35144(3) 0.46124(3) 0.87345(3) 0.01652(17) Uani 1 1 d . . . . .
Cl1 Cl 0.26636(6) 0.39236(6) 0.91386(6) 0.0253(3) Uani 1 1 d . . . . .
P2 P 0.42293(5) 0.40924(5) 0.79879(6) 0.0116(3) Uani 1 1 d . . . . .
P1 P 0.35716(5) 0.45400(6) 0.72088(6) 0.0129(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39803(7) 0.54559(7) 0.92538(7) 0.0350(4) Uani 1 1 d . . . . .
O1 O 0.34128(15) 0.47593(16) 0.78077(16) 0.0177(7) Uani 1 1 d . . . . .
O2 O 0.39914(15) 0.42266(15) 0.85893(16) 0.0161(7) Uani 1 1 d . . . . .
C21 C 0.3791(2) 0.3336(2) 0.7764(2) 0.0139(10) Uani 1 1 d . . . . .
C1 C 0.4271(2) 0.4568(2) 0.7317(2) 0.0127(9) Uani 1 1 d . . . . .
H1 H 0.437611 0.443765 0.690773 0.015 Uiso 1 1 calc R U . . .
C10 C 0.2500(2) 0.3554(2) 0.7381(2) 0.0193(11) Uani 1 1 d . . . . .
H10 H 0.244417 0.376273 0.772286 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3982(2) 0.5051(2) 0.5983(3) 0.0219(11) Uani 1 1 d . . . . .
H4 H 0.422737 0.488396 0.598495 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4743(2) 0.5205(2) 0.7468(3) 0.0178(10) Uani 1 1 d . . . . .
H2A H 0.512147 0.522689 0.752725 0.027 Uiso 1 1 calc R U . . .
H2B H 0.476864 0.545767 0.710602 0.027 Uiso 1 1 calc R U . . .
H2C H 0.463779 0.533412 0.786586 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4957(2) 0.4219(2) 0.8134(2) 0.0145(10) Uani 1 1 d . . . . .
C23 C 0.2919(2) 0.2412(2) 0.7921(3) 0.0222(11) Uani 1 1 d . . . . .
H23 H 0.256042 0.217619 0.814172 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3013(2) 0.3813(2) 0.7017(2) 0.0153(10) Uani 1 1 d . . . . .
C22 C 0.3258(2) 0.2995(2) 0.8079(2) 0.0178(10) Uani 1 1 d . . . . .
H22 H 0.312977 0.316386 0.84006 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3636(2) 0.4983(2) 0.6520(2) 0.0174(10) Uani 1 1 d . . . . .
C26 C 0.3972(2) 0.3092(2) 0.7286(3) 0.0185(10) Uani 1 1 d . . . . .
H26 H 0.433452 0.332482 0.707075 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3083(2) 0.3501(2) 0.6509(2) 0.0189(11) Uani 1 1 d . . . . .
H14 H 0.342937 0.367831 0.625479 0.023 Uiso 1 1 calc R U . . .
C20 C 0.5336(2) 0.4286(2) 0.7630(3) 0.0214(11) Uani 1 1 d . . . . .
H20 H 0.522507 0.428544 0.719088 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2069(2) 0.2982(3) 0.7234(3) 0.0264(13) Uani 1 1 d . . . . .
H11 H 0.171557 0.28016 0.747662 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5124(2) 0.4233(2) 0.8777(3) 0.0219(11) Uani 1 1 d . . . . .
H16 H 0.48677 0.41994 0.91188 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3097(2) 0.2166(2) 0.7441(3) 0.0259(12) Uani 1 1 d . . . . .
H24 H 0.285993 0.176492 0.733216 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2648(2) 0.2934(2) 0.6378(3) 0.0253(12) Uani 1 1 d . . . . .
H13 H 0.269378 0.272083 0.603312 0.03 Uiso 1 1 calc R U . . .
C25 C 0.3625(2) 0.2509(2) 0.7121(3) 0.0242(12) Uani 1 1 d . . . . .
H25 H 0.374741 0.234307 0.678978 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5878(2) 0.4355(2) 0.7779(3) 0.0258(12) Uani 1 1 d . . . . .
H19 H 0.613847 0.43959 0.7439 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2148(2) 0.2681(2) 0.6750(3) 0.0255(13) Uani 1 1 d . . . . .
H12 H 0.185322 0.228845 0.666673 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3275(2) 0.5232(2) 0.6518(3) 0.0249(12) Uani 1 1 d . . . . .
H8 H 0.304372 0.519642 0.688679 0.03 Uiso 1 1 calc R U . . .
C17 C 0.5667(3) 0.4297(2) 0.8916(3) 0.0286(13) Uani 1 1 d . . . . .
H17 H 0.578006 0.42936 0.935372 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3973(3) 0.5361(3) 0.5446(3) 0.0318(14) Uani 1 1 d . . . . .
H5 H 0.421527 0.541154 0.508258 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6041(2) 0.4364(2) 0.8413(3) 0.0284(13) Uani 1 1 d . . . . .
H18 H 0.641714 0.441712 0.850742 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3262(3) 0.5529(3) 0.5970(3) 0.0393(16) Uani 1 1 d . . . . .
H7 H 0.300971 0.568864 0.595932 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3609(3) 0.5597(3) 0.5440(3) 0.0418(17) Uani 1 1 d . . . . .
H6 H 0.359861 0.580585 0.50697 0.05 Uiso 1 1 calc R U . . .
O1S O 0.6033(8) 0.4011(8) 0.6260(7) 0.085(5) Uani 0.375 1 d . U P . .
O2S O 0.666667 0.333333 0.640(3) 0.139(18) Uani 0.375 3 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 97.85(14) . . ?
O1 Zn1 Cl2 109.18(12) . . ?
O2 Zn1 Cl2 114.28(11) . . ?
O1 Zn1 Cl1 109.73(11) . . ?
O2 Zn1 Cl1 105.96(11) . . ?
Cl2 Zn1 Cl1 117.95(6) . . ?
O2 P2 C21 111.1(2) . . ?
O2 P2 C15 110.5(2) . . ?
C21 P2 C15 106.5(2) . . ?
O2 P2 C1 110.3(2) . . ?
C21 P2 C1 110.6(2) . . ?
C15 P2 C1 107.8(2) . . ?
O1 P1 C9 110.8(2) . . ?
O1 P1 C3 110.5(2) . . ?
C9 P1 C3 106.6(2) . . ?
O1 P1 C1 110.8(2) . . ?
C9 P1 C1 110.2(2) . . ?
C3 P1 C1 107.9(2) . . ?
P1 O1 Zn1 128.2(2) . . ?
P2 O2 Zn1 133.2(2) . . ?
C26 C21 C22 120.1(5) . . ?
C26 C21 P2 121.3(4) . . ?
C22 C21 P2 118.6(4) . . ?
C2 C1 P1 108.5(3) . . ?
C2 C1 P2 109.5(3) . . ?
P1 C1 P2 110.6(2) . . ?
C9 C10 C11 118.8(5) . . ?
C5 C4 C3 120.5(5) . . ?
C16 C15 C20 120.6(5) . . ?
C16 C15 P2 117.3(4) . . ?
C20 C15 P2 122.1(4) . . ?
C22 C23 C24 120.6(5) . . ?
C10 C9 C14 119.7(5) . . ?
C10 C9 P1 119.1(4) . . ?
C14 C9 P1 121.2(4) . . ?
C23 C22 C21 119.5(5) . . ?
C4 C3 C8 119.7(5) . . ?
C4 C3 P1 123.8(4) . . ?
C8 C3 P1 116.3(4) . . ?
C25 C26 C21 120.1(5) . . ?
C13 C14 C9 120.1(5) . . ?
C19 C20 C15 118.8(5) . . ?
C12 C11 C10 120.9(5) . . ?
C15 C16 C17 119.7(5) . . ?
C23 C24 C25 119.8(5) . . ?
C12 C13 C14 119.5(5) . . ?
C26 C25 C24 119.9(5) . . ?
C18 C19 C20 120.7(5) . . ?
C11 C12 C13 121.1(5) . . ?
C7 C8 C3 118.9(6) . . ?
C18 C17 C16 119.4(6) . . ?
C6 C5 C4 119.7(6) . . ?
C19 C18 C17 120.8(5) . . ?
C6 C7 C8 120.9(6) . . ?
C7 C6 C5 120.2(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.992(3) . ?
Zn1 O2 2.000(3) . ?
Zn1 Cl2 2.2092(16) . ?
Zn1 Cl1 2.2283(14) . ?
P2 O2 1.509(3) . ?
P2 C21 1.799(5) . ?
P2 C15 1.805(5) . ?
P2 C1 1.832(5) . ?
P1 O1 1.508(4) . ?
P1 C9 1.785(5) . ?
P1 C3 1.793(5) . ?
P1 C1 1.826(5) . ?
C21 C26 1.387(7) . ?
C21 C22 1.395(7) . ?
C1 C2 1.545(7) . ?
C10 C9 1.393(7) . ?
C10 C11 1.397(8) . ?
C4 C5 1.384(8) . ?
C4 C3 1.387(7) . ?
C15 C16 1.389(7) . ?
C15 C20 1.390(7) . ?
C23 C22 1.380(8) . ?
C23 C24 1.386(8) . ?
C9 C14 1.399(7) . ?
C3 C8 1.401(7) . ?
C26 C25 1.383(8) . ?
C14 C13 1.385(7) . ?
C20 C19 1.384(7) . ?
C11 C12 1.354(9) . ?
C16 C17 1.389(8) . ?
C24 C25 1.392(8) . ?
C13 C12 1.378(8) . ?
C19 C18 1.372(9) . ?
C8 C7 1.386(8) . ?
C17 C18 1.381(9) . ?
C5 C6 1.381(10) . ?
C7 C6 1.379(10) . ?
