An unprecedented κ2N,H bonding mode for a hydridotris(pyrazolyl)borato ligand
Malbosc, François; Kalck, Philippe; Daran, Jean-Claude; Etienne, Michel; Journal of the Chemical Society, Dalton Transactions  (1999) 271–; doi:10.1039/a809323g

data_7027199
_publ_section_title
;
 An unprecedented \k2N,H bonding mode for a hydridotris(pyrazolyl)borato
 ligand
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              271
_journal_paper_doi               10.1039/a809323g
_journal_year                    1999
_chemical_compound_source        'synthetic route'
_chemical_formula_moiety         ' C29 H32 Rh1 CL3 B1 P1 O1 N6 '
_chemical_formula_sum            'C29 H32 B Cl3 N6 O P Rh'
_chemical_formula_weight         731.66
_chemical_melting_point          ?
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.912(17)
_cell_angle_beta                 85.958(18)
_cell_angle_gamma                77.907(18)
_cell_formula_units_Z            2
_cell_length_a                   9.0263(14)
_cell_length_b                   10.4338(16)
_cell_length_c                   17.2896(24)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.3
_cell_volume                     1588.2(4)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce, 1996)'
_computing_publication_material  'CRYSTALS Issue 10 (Watkin et al., 1996)'
_computing_structure_refinement  'CRYSTALS Issue 10 (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '/f scan'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15694
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  'every frame'
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.9130
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_type   'numerical (X-Shape)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       box
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.0742
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4794
_refine_ls_R_factor_obs          0.0237
_refine_ls_shift/su_max          0.136428
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; Robust-resistant weighting scheme (Prince E, 1982): 
 w=y[1-(\DF/6\s(Fo^2^)]^2^' where y=1/\SArTr(x) with 3 coefficients 
 Ar(1.22, -0.113, 0.953) for the Chebyshev polynomial ArTr(x) where x 
 was Fc/Fc(max). 
;
_refine_ls_wR_factor_obs         0.0273
_reflns_number_gt                4794
_reflns_number_total             5810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            809323gsup1.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C30 H32 B L3 N6 O P Rh' to 'C29 H32 B Cl3 N6 O P Rh'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

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

'_symmetry_cell_setting' value
'Triclinic ' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1556.8(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C29 H32 Rh1 CL3 B1 P1 O1 N6 '
_cod_database_code               7027199