(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_7131131
_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         'C29 H24 N6 O3 W'
_chemical_formula_sum            'C29 H24 N6 O3 W'
_chemical_formula_weight         688.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.545(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9393(16)
_cell_length_b                   21.1967(12)
_cell_length_c                   14.8915(11)
_cell_measurement_reflns_used    20923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.487
_cell_measurement_theta_min      1.753
_cell_volume                     2503.6(6)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        XDS
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       \f
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.74503
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54069
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.553
_diffrn_reflns_theta_max         28.487
_diffrn_reflns_theta_min         1.753
_exptl_absorpt_coefficient_mu    5.221
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0432P)^2^+1.9851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5002
_reflns_number_total             5475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05998c2.cif
_cod_data_source_block           22man_w
_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/n'
_cod_database_code               7131131
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              69812
_shelx_hkl_checksum              71861