Tipping the balance between <i>twist</i> and <i>chair</i> ligand conformers in multinuclear ethylzinc cyclophosphazenates.
Boomishankar, Ramamoorthy; Richards, Philip I.; Steiner, Alexander; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2628–2633; doi:10.1039/d4dt03004d

data_7717716
_publ_section_title
;
 Tipping the balance between <i>twist</i> and <i>chair</i> ligand
 conformers in multinuclear ethylzinc cyclophosphazenates.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2628
_journal_page_last               2633
_journal_paper_doi               10.1039/d4dt03004d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C60 H144 N18 P6 Zn12, C54 H136 N18 O3 P6 Zn13'
_chemical_formula_sum            'C116 H280 N36 O3 P12 Zn25'
_chemical_formula_weight         4233.63
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-09-12 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.425(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.800(5)
_cell_length_b                   13.633(2)
_cell_length_c                   25.325(4)
_cell_measurement_reflns_used    3092
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.56
_cell_volume                     8828(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_unetI/netI     0.2968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22016
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        24.406
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_min         2.214
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    3.483
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       prism
_exptl_crystal_F_000             4364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 1426 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         13852
_refine_ls_number_restraints     2037
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.2406
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0816P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.2182
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.899
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                5190
_reflns_number_total             13852
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03004d2.cif
_cod_data_source_block           phil117mx
_cod_depositor_comments
'Adding full bibliography for 7717713--7717716.cif.'
_cod_original_cell_volume        8828(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7717716
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              77248
_shelx_hkl_checksum              60807