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_7701888
_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_compound_source
;
?
;
_chemical_formula_moiety         ' C13 H17 B1 Mo1 N4 O2 S2 , C H2 Cl2'
_chemical_formula_sum            'C14 H19 B Cl2 Mo N4 O2 S2'
_chemical_formula_weight         517.12
_chemical_melting_point          ?
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Photo-sensitive
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-29-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6837(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5475(1)
_cell_length_b                   18.8361(2)
_cell_length_c                   14.6355(2)
_cell_measurement_reflns_used    32026
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2037.55(4)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37832
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             1034.946
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9712
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3587
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.015510
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
0.741    0.253    0.345    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0368
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3587
_reflns_number_total             4653
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            c9dt03744f1.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Monoclinic ' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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 6909 2019-04-08 15:41:33Z antanas 

 Adding full bibliography for 7701888--7701892.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        ' C14 H19 B1 Cl2 Mo1 N4 O2 S2 '
_cod_database_code               7701888