Synthesis and Reactivity of a Phosphite−Boryl Complex of Molybdenum: Formation of (η5-C5Me5)Mo(CO)3(BH2·phosphite) and Its Mo−B, B−P, and B−H Bond Reactions
Nakazawa, Hiroshi; Ohba, Masaharu; Itazaki, Masumi; Organometallics 25 (2006) 2903–; doi:10.1021/om0603159

data_4075478
_publ_section_title
;
 Synthesis and Reactivity of a Phosphite&#x2212;Boryl Complex of
 Molybdenum:&#x00A0; Formation of (\h5-C5Me5)Mo(CO)3(BH2&#x00B7;phosphite)
 and Its Mo&#x2212;B, B&#x2212;P, and B&#x2212;H Bond Reactions
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2903
_journal_paper_doi               10.1021/om0603159
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C17 H29 Mo N2 O3 P'
_chemical_formula_sum            'C17 H29 Mo N2 O3 P'
_chemical_formula_weight         436.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.660(4)
_cell_angle_beta                 101.191(7)
_cell_angle_gamma                111.629(9)
_cell_formula_units_Z            2
_cell_length_a                   8.829(4)
_cell_length_b                   8.886(4)
_cell_length_c                   13.847(5)
_cell_measurement_reflns_used    4899
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      4.1588
_cell_volume                     986.5(7)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9427
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_correction_T_min  0.8036
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                4211
_reflns_number_total             4349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0603159si20060415_125112.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        986.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075478