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_7718986
_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         'C42 H27 F N6 Zn, 2(F6 P), C5 H8 O'
_chemical_formula_sum            'C47 H35 F13 N6 O P2 Zn'
_chemical_formula_weight         1074.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-02-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-01 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                   13.6303(13)
_cell_length_b                   17.6160(13)
_cell_length_c                   34.7425(19)
_cell_measurement_reflns_used    9452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.717
_cell_measurement_theta_min      2.811
_cell_volume                     8342.1(11)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            122901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.785
_diffrn_reflns_theta_min         2.581
_exptl_absorpt_coefficient_mu    0.773
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     810
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+27.8052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7960
_reflns_number_total             8879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00948k2.cif
_cod_data_source_block           mo_f_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718986--7718989.cif.'
_cod_database_code               7718986
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3-F6 \\sim F3-F2 \\sim F3-F4 \\sim F3-F1 \\sim F6-F4 \\sim F6-F1 \\sim F6-F5
\\sim F2-F4 \\sim F2-F1 \\sim F2-F5
 \\sim F4-F5 \\sim F1-F5
 with sigma of 0.04
 P1-F3 \\sim P1-F6 \\sim P1-F2 \\sim P1-F4 \\sim P1-F1 \\sim P1-F5
 with sigma of 0.02
 F3A-F6A \\sim F3A-F2A \\sim F3A-F4A \\sim F3A-F1A \\sim F6A-F4A \\sim F6A-F1A
\\sim F6A-F5A \\sim F2A-F4A
 \\sim F2A-F1A \\sim F2A-F5A \\sim F4A-F5A \\sim F1A-F5A
 with sigma of 0.04
 P1-F3A \\sim P1-F6A \\sim P1-F2A \\sim P1-F4A \\sim P1-F1A \\sim P1-F5A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F5A)=Sof(F2A)=Sof(F1A)=Sof(F6A)=Sof(F4A)=Sof(F3A)=1-FVAR(1)
 Sof(F5)=Sof(F2)=Sof(F1)=Sof(F6)=Sof(F4)=Sof(F3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00U(H00U), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01S(H01S), C3(H3), C4(H4)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              81081
_shelx_hkl_checksum              71394
_olex2_submission_special_instructions 'No special instructions were received'