Borylcarbyne Complexes: [Mo(≡CBR2)(CO)2{HB(pzMe2)3}] (BR2= B(NMe2)2, BO2C6H4; pz = pyrazol-1-yl)
Hill, Anthony F.; Shang, Rong; Willis, Anthony C.; Organometallics 30 (2011) 3237–; doi:10.1021/om200261h

data_4064680
_publ_section_title
;
 Borylcarbyne Complexes: [Mo(\\tb CBR2)(CO)2{HB(pzMe2)3}] (BR2= B(NMe2)2,
 BO2C6H4; pz = pyrazol-1-yl)
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3237
_journal_paper_doi               10.1021/om200261h
_journal_volume                  30
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_compound_source        local
_chemical_formula_moiety         'C24 H26 B2 Mo1 N6 O4'
_chemical_formula_sum            'C24 H26 B2 Mo N6 O4'
_chemical_formula_weight         580.07
_chemical_name_systematic
;
Tp*(CO)~2~MoC-BCat
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-08-12
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2008-09-06 - Report on C~24~H~26~B~2~MoN~6~O~4~ 
             by Rong
             for Anthony F. Hill
2011-03-25  - modify cif
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8466(2)
_cell_length_b                   10.5615(2)
_cell_length_c                   16.8143(2)
_cell_measurement_reflns_used    37140
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.7
_cell_volume                     2636.52(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43872
_diffrn_reflns_theta_full        30.035
_diffrn_reflns_theta_max         30.035
_diffrn_reflns_theta_min         2.659
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.859
_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    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.53
_refine_ls_abs_structure_details 'Flack (1983), 3730 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8881
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.045545
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0665
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0665
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                6288
_reflns_number_total             7705
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.36
_oxford_diffrn_Wilson_scale      5.35
_oxford_refine_ls_r_factor_ref   0.0392
_oxford_refine_ls_scale          0.4615(3)
_oxford_reflns_number_all        7705
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
'THIS IS THE DEFAULT SETTING FOR THE TITLE, P'
_cod_data_source_file            om200261h_si_002.cif
_cod_data_source_block           rong004
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C24 H26 B2 Mo1 N6 O4'
_cod_database_code               4064680