Stereoisomers of metal-organic dimers induced by the steric constraint of dissymmetric terpyridine ligands.
Ma, Jianjun; Yu, Hao; Zhang, Ning; Shi, Junjuan; Li, Jiaqi; Li, Kehuan; Han, Ningxu; Zhang, Houyu; Chang, Junmin; Wang, Ming; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11632–11637; doi:10.1039/d5dt00948k

data_7718988
_publ_section_title
;
 Stereoisomers of metal-organic dimers induced by the steric constraint of
 dissymmetric terpyridine ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11632
_journal_page_last               11637
_journal_paper_doi               10.1039/d5dt00948k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C84 H56 N12 O2 Zn2, 3(F6 P)'
_chemical_formula_sum            'C84 H56 F18 N12 O2 P3 Zn2'
_chemical_formula_weight         1831.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-06 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.044(4)
_cell_length_b                   35.761(5)
_cell_length_c                   19.546(3)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.404
_cell_measurement_theta_min      2.217
_cell_volume                     18903(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26746
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.646
_diffrn_reflns_theta_min         1.888
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             7416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1893P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2493
_refine_ls_wR_factor_ref         0.2754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5329
_reflns_number_total             8224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00948k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7718986--7718989.cif.'
_cod_original_cell_volume        18904(5)
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c e'
_cod_database_code               7718988
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C00Y-C00J \\sim C00X-C00J
 with sigma of 0.02
 C00T-C00J \\sim C00S-C00J
 with sigma of 0.02
 C0AA-C00T \\sim C00S-C00H
 with sigma of 0.02
 C00X-C00P \\sim C1AA-C00Y
 with sigma of 0.02
 C00P-C00D \\sim C1AA-C00D
 with sigma of 0.02
 C00H-C00D \\sim C0AA-C00D
 with sigma of 0.02
 O008-C00H \\sim O0-C0AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O008) = Uanis(O0)
Uanis(C00Y) = Uanis(C00X) = Uanis(C1AA) = Uanis(C00P) = Uanis(C00D) =
Uanis(C00H) = Uanis(C0AA) = Uanis(C00T) = Uanis(C00S)
4. Rigid body (RIGU) restrains
 C00J, C00X, C00P, C00D, C00S, C00H, O008, C00N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C00N, C00J, C00Y, C1AA, C00D, C00T, C0AA, O0
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C00T)=Sof(H00T)=Sof(C0AA)=Sof(C00Y)=Sof(H00Y)=Sof(C1AA)=Sof(H1AA)=Sof(O0)=
 Sof(H0)=1-FVAR(1)
 Sof(O008)=Sof(H008)=Sof(C00H)=Sof(C00P)=Sof(H00P)=Sof(C00S)=Sof(H00S)=
 Sof(C00X)=Sof(H00X)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00M(H00M), C00P(H00P), C00S(H00S), C00V(H00V), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E),
 C01F(H01F), C01H(H01H), C01I(H01I), C01K(H01K), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C00T(H00T), C00Y(H00Y), C1AA(H1AA)
6.b Idealised tetrahedral OH refined as rotating group:
 O008(H008), O0(H0)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              85262
_shelx_hkl_checksum              23867
_shelx_fab_checksum              10580
_olex2_submission_special_instructions 'No special instructions were received'