(Et<sub>4</sub>N)[W<sup>III</sup>(DAPBH)(CN)<sub>2</sub>], the first pentagonal-bipyramidal W(III) complex with unquenched orbital angular momentum: a novel Ising-type magnetic building block for single-molecule magnets.
Manakin, Yu V.; Mironov, V. S.; Bazhenova, T. A.; Yakushev, I. A.; Gilmutdinov, I. F.; Simonov, S. V.; Yagubskii, E. B.; Chemical communications (Cambridge, England) 59 (2023) 643–646; doi:10.1039/d2cc05998c

data_7131132
_publ_section_title
;
 (Et<sub>4</sub>N)[W<sup>III</sup>(DAPBH)(CN)<sub>2</sub>], the first
 pentagonal-bipyramidal W(III) complex with unquenched orbital angular
 momentum: a novel Ising-type magnetic building block for single-molecule
 magnets.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              643
_journal_page_last               646
_journal_paper_doi               10.1039/d2cc05998c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C37 H47 Mn N11 O6 W, Cl O4, C3 H7 N O'
_chemical_formula_sum            'C40 H54 Cl Mn N12 O11 W'
_chemical_formula_weight         1153.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.389(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5299(12)
_cell_length_b                   14.7868(10)
_cell_length_c                   18.6121(12)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.19
_cell_volume                     4816.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            8487
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.803
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_T_max  0.042450
_exptl_absorpt_correction_T_min  0.020572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.547
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0457P)^2^+15.3177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7009
_reflns_number_total             8487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05998c2.cif
_cod_data_source_block           21man_wmn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7131131--7131133.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131132
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.635
_shelx_estimated_absorpt_t_max   0.921
_exptl_absorpt_special_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1714 before and 0.0770 after correction.
 
For component 2:
 wR2(int) was 0.1145 before and 0.0933 after correction.
 The Ratio of minimum to maximum transmission is 0.48.

Final HKLF 4 output contains 54755 reflections, Rint = 0.0917
 (25458 with I > 3sig(I), Rint = 0.0788)
;
_shelx_res_checksum              4259
_shelx_hkl_checksum              59348