η2-Bonded Hydrotris(3,5-dimethylpyrazolyl)borate in [Rh(HB(Me2pz)3)(CO)(PMe3)]. X-ray Crystal Structure and Dynamic Exchange in Solution
V. Chauby; C. Serra Le Berre; Ph. Kalck; J.-C. Daran; G. Commenges; Inorganic Chemistry 35 (1996) 6354–6355; doi:10.1021/ic9602198

data_4323952
_publ_contact_author             'Jean-Claude Daran'
_publ_contact_author_email       daran@lcc-toulouse.fr
_publ_section_title
;
 \h2-Bonded Hydrotris(3,5-dimethylpyrazolyl)borate in
 [Rh(HB(Me2pz)3)(CO)(PMe3)]. X-ray Crystal Structure and Dynamic Exchange
 in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6354
_journal_page_last               6355
_journal_paper_doi               10.1021/ic9602198
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         ' C19 H31 Rh1 P1 N6 O1 B1 '
_chemical_formula_sum            'C19 H31 B N6 O P Rh'
_chemical_formula_weight         504.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.000
_cell_angle_beta                 110.409
_cell_angle_gamma                90.000
_cell_formula_units_Z            4.0
_cell_length_a                   16.474
_cell_length_b                   8.899
_cell_length_c                   17.058
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      11.5
_cell_volume                     2343.761
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5068
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        2.85
_diffrn_standards_interval_time  7200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.80
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             1035.27
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.52
_refine_ls_goodness_of_fit_obs   1.7708
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3388
_refine_ls_R_factor_obs          0.0276
_refine_ls_shift/esd_max         0.172726
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0293
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_observed          3388
_reflns_number_total             4581
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic9602198.cif
_cod_data_source_block           IC96_0219_8-2-n-0
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2343.62
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C19 H31 Rh1 P1 N6 O1 B1 '
_cod_database_code               4323952