Synthesis and Structure of a Dichromatetraborane Derivative [{(OC)4Cr}2(η4-H,H',H'',H'''-BH2BH2.PMe2CH2PMe2)]
Mitsuhiro Hata; Yasuro Kawano; Mamoru Shimoi; Inorganic Chemistry 37 (1998) 4482–4483; doi:10.1021/ic980535h

data_4323009
_publ_section_title
;
 Synthesis and Structure of a Dichromatetraborane Derivative
 [{(OC)4Cr}2(\h4-H,H',H'',H'''-BH2BH2.PMe2CH2PMe2)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4482
_journal_page_last               4483
_journal_paper_doi               10.1021/ic980535h
_journal_volume                  37
_journal_year                    1998
_chemical_formula_analytical     C27H34B2Cr2O8P2
_chemical_formula_moiety         '[{(OC)4Cr}2(BH2BH2P(CH3)2CH2P(CH3)2)]-(C7H8)2'
_chemical_formula_structural
'[{(OC)4Cr}2(eta4-H,H',H",H'''-BH2BH2PMe2CH2PMe2)]-2toluene'
_chemical_formula_sum            'C27 H34 B2 Cr2 O8 P2'
_chemical_formula_weight         674.102
_chemical_name_systematic
; 
Bis(dimethylphosphino)methanediborane(4)octacarbonyldichromium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.680(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.096(5)
_cell_length_b                   10.071(3)
_cell_length_c                   17.565(2)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    273
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     3304.7(14)
_computing_cell_refinement       'UNICS III '
_computing_data_collection       'UNICS III '
_computing_data_reduction        'UNICS III '
_computing_molecular_graphics    ORTEP_computing_publication_material
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       omega-2theta
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2204
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        98
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   no
_exptl_crystal_colour            Yellow-orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.017
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_obs          0.0708
_refine_ls_shift/esd_max         0.048
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+30.4834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1606
_refine_ls_wR_factor_obs         0.1555
_reflns_number_observed          2008
_reflns_number_total             2146
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980535h.cif
_cod_data_source_block
'[{(OC)4Cr}2(eta4-H,H',H",H'''-BH2BH2PMe2CH2PMe2)]-(C7H8)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+30.4834P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+30.4834P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3304.7(13)
_cod_original_formula_sum        C27H34B2Cr2O8P2
_cod_database_code               4323009