Metallaboratranes: The M→B Dative Bond as a Ligand Activating Function in the Phosphaboration of Carbon Monosulfide†
Crossley, Ian R.; Hill, Anthony F.; Willis, Anthony C.; Organometallics 26 (2007) 3891–; doi:10.1021/om700433q

data_4073531
_publ_section_title
;
 Metallaboratranes:&#x00A0; The M\\rightarrow B Dative Bond as a Ligand
 Activating Function in the Phosphaboration of Carbon Monosulfide&#x2020;
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3891
_journal_paper_doi               10.1021/om700433q
_journal_volume                  26
_journal_year                    2007
_chemical_compound_source        local
_chemical_formula_moiety         'C45 H42 B N4 P2 Rh S3, 0.5(C4 H10 O)'
_chemical_formula_sum            'C47 H47 B N4 O0.5 P2 Rh S3'
_chemical_formula_weight         947.78
_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
_audit_creation_date             06-01-20
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-01-23 - Report on  C47 H47 B N4 O0.50 P2 Rh S3
             by Anthony C. Willis
             for   Anthony F. Hill and Ian Crossley

2006-01-23 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                85.869(3)
_cell_angle_beta                 83.163(3)
_cell_angle_gamma                75.657(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8506(5)
_cell_length_b                   13.0843(6)
_cell_length_c                   13.9351(6)
_cell_measurement_reflns_used    52933
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2251.68(17)
_computing_cell_refinement       'Denzo/Scalepack '
_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 '
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.069
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23489
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.563
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.912
_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    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1399
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.043791
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.32 -0.170 1.34 -0.0414 0.389 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0416
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0344
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5774
_reflns_number_total             7953
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.56
_oxford_diffrn_Wilson_scale      8.10
_oxford_refine_ls_scale          0.3706(4)
_oxford_structure_analysis_title '1201453 irc18'
_cod_data_source_file            om700433q-file001.cif
_cod_data_source_block           irc18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C47 H47 B N4 O0.50 P2 Rh S3'
_cod_database_code               4073531