Relative hemilabilities of H<sub>2</sub>B(az)<sub>2</sub> (az = pyrazolyl, dimethylpyrazolyl, methimazolyl) chelates in the complexes [M(η-C<sub>3</sub>H<sub>5</sub>)(CO)<sub>2</sub>{H<sub>2</sub>B(az)<sub>2</sub>}] (M = Mo, W).
Abernethy, Robyn J.; Foreman, Mark R St-J; Hill, Anthony F.; Smith, Matthew K.; Willis, Anthony C.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 781–796; doi:10.1039/c9dt03744f

data_7701889
_publ_section_title
;
 Relative hemilabilities of H<sub>2</sub>B(az)<sub>2</sub> (az =
 pyrazolyl, dimethylpyrazolyl, methimazolyl) chelates in the complexes
 [M(\h-C<sub>3</sub>H<sub>5</sub>)(CO)<sub>2</sub>{H<sub>2</sub>B(az)<sub>2</sub>}]
 (M = Mo, W).
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              781
_journal_page_last               796
_journal_paper_doi               10.1039/c9dt03744f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C14 H17 B N6 O2 W'
_chemical_formula_sum            'C14 H17 B N6 O2 W'
_chemical_formula_weight         496.00
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.241(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.288(10)
_cell_length_b                   7.823(10)
_cell_length_c                   15.337(10)
_cell_measurement_reflns_used    21297
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.93
_cell_volume                     1681(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31092
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.889
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian Integration (Coppens, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0050(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+2.2567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                3452
_reflns_number_total             3861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03744f1.cif
_cod_data_source_block           Compound_8
_cod_depositor_comments
'Adding full bibliography for 7701888--7701892.cif.'
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7701889