Stereo- and Regioselective Nucleophilic Addition to Dihapto-Coordinated Pyridine Complexes
Harrison, Daniel P.; Zottig, Victor E.; Kosturko, George W.; Welch, Kevin D.; Sabat, Michal; Myers, William H.; Harman, W. Dean; Organometallics 28 (2009) 5682–; doi:10.1021/om900637x

data_4070177
_publ_section_title
;
 Stereo- and Regioselective Nucleophilic Addition to Dihapto-Coordinated
 Pyridine Complexes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5682
_journal_paper_doi               10.1021/om900637x
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C22 H32 B N8 O4 P W'
_chemical_formula_weight         698.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.453(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.689(2)
_cell_length_b                   14.697(3)
_cell_length_c                   17.401(4)
_cell_measurement_reflns_used    6725
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.494
_cell_measurement_theta_min      2.397
_cell_volume                     2721.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35853
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.347
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_correction_T_min  0.4798
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.790
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         9802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                7937
_reflns_number_total             9802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900637x_si_001.cif
_cod_data_source_block           C22H32BN8O4PW
_cod_depositor_comments
;
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_cell_volume        2721(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4070177