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_7718987
_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
'C5.4 H4.65 N0.6 O0.1 Zn0.1, 4(F0.3 P0.05), 2(H0.1 O0.05)'
_chemical_formula_sum            'C H F N O P Zn'
_chemical_formula_weight         158.37
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-09-08
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2022-10-01 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                87.193(2)
_cell_angle_beta                 78.443(2)
_cell_angle_gamma                87.3370(10)
_cell_formula_units_Z            40
_cell_length_a                   11.1087(7)
_cell_length_b                   20.4135(14)
_cell_length_c                   21.1137(13)
_cell_measurement_temperature    273(2)
_cell_volume                     4681.9(5)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_radiation_wavelength     0.68877
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25579
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        18.270
_diffrn_reflns_theta_max         18.270
_diffrn_reflns_theta_min         1.332
_exptl_absorpt_coefficient_mu    5.024
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.402
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.403
_refine_ls_R_factor_all          0.1979
_refine_ls_R_factor_gt           0.1651
_refine_ls_shift/su_max          0.469
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4662
_refine_ls_wR_factor_ref         0.5112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5525
_reflns_number_total             6970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00948k2.cif
_cod_data_source_block           mjj_c12_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718986--7718989.cif.'
_cod_database_code               7718987
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C94-C95 = C95-C96
 1.54 with sigma of 0.005
 C94-C96
 2.5 with sigma of 0.02
3.a Free rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
3.b Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,
 H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C95(H95A,H95B),
 C102(H10A,H10B), C103(H10C,H10D), C104(H10E,H10F), C107(H10G,H10H)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C36(H36), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49),
  C51(H51), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72),
  C73(H73), C76(H76), C78(H78), C81(H81), C82(H82), C83(H83), C84(H84),
 C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C105(H105), C106(H106)
3.d Idealised Me refined as rotating group:
 C96(H96A,H96B,H96C), C108(H10I,H10J,H10K)
;
_shelx_res_checksum              4344
_shelx_hkl_checksum              63995
_olex2_submission_special_instructions 'No special instructions were received'