Analogies between Metallaboratranes, Triboronates, and Boron Pincer Ligand Complexes†
Hill, Anthony F.; Lee, Stephen B.; Park, James; Shang, Rong; Willis, Anthony C.; Organometallics 29 (2010) 5661–; doi:10.1021/om100557q

data_4066646
_publ_section_title
;
 Analogies between Metallaboratranes, Triboronates, and Boron Pincer
 Ligand Complexes&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5661
_journal_paper_doi               10.1021/om100557q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C51 H43 B1 Cl1 N2 O1 P3 Ru1'
_chemical_formula_sum            'C51 H43 B Cl N2 O P3 Ru'
_chemical_formula_weight         940.17
_chemical_name_systematic
;
[RuCL(CO){B(NCH~2~PPh~2~)~2~C~6~H~4~}(PPh~3~)]
;
_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             10-04-01
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                74.252(8)
_cell_angle_beta                 80.577(4)
_cell_angle_gamma                87.994(8)
_cell_formula_units_Z            4
_cell_length_a                   13.1923(17)
_cell_length_b                   18.0267(17)
_cell_length_c                   20.126(3)
_cell_measurement_reflns_used    480743
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     4544.2(10)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_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  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11968
_diffrn_reflns_theta_full        22.704
_diffrn_reflns_theta_max         22.704
_diffrn_reflns_theta_min         2.696
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.70
_refine_diff_density_min         -1.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0342
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         11908
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.0115965
_refine_ls_shift/su_mean         2.6909044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ +32.54P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1859
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1859
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              -18
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6292
_reflns_number_total             11968
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.89
_oxford_diffrn_Wilson_scale      308.39
_oxford_refine_ls_r_factor_ref   0.1773
_oxford_refine_ls_scale          0.09230(3)
_oxford_reflns_number_all        11908
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '3310743 rong035'
_cod_data_source_file            om100557q_si_001.cif
_cod_data_source_block           rong035
_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 
;
_cod_original_cell_volume        4544.1(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C51 H43 B1 Cl1 N2 O1 P3 Ru1'
_cod_database_code               4066646