Haptotropic Migration from the Six- to the Five-Membered Ring of (3a,7a-Azaborindenyl)tricarbonylchromium Anion
Pan, Jun; Wang, Jia; Banaszak Holl, Mark M.; Kampf, Jeff W.; Ashe, Arthur J.; Organometallics 25 (2006) 3463–; doi:10.1021/om060239+

data_4083833
_publ_section_title
;
 Haptotropic Migration from the Six- to the Five-Membered Ring of
 (3a,7a-Azaborindenyl)tricarbonylchromium Anion
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3463
_journal_paper_doi               10.1021/om060239+
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C13 H16 B Cr N O3 Sn'
_chemical_formula_sum            'C13 H16 B Cr N O3 Sn'
_chemical_formula_weight         415.77
_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                 113.281(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.603(4)
_cell_length_b                   6.8267(16)
_cell_length_c                   14.229(3)
_cell_measurement_reflns_used    7713
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.86
_cell_volume                     1570.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30411
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.285
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_correction_T_min  0.4329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

  Blessing, R. Acta Cryst. (1995) A51 33-38.

  Sheldrick, G.  SADABS (Version 2.10) Bruker/Siemens area

  detector absorption and other corrections, University of

  Gottingen, Germany 2003.

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.9800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                3453
_reflns_number_total             3898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060239%2Bsi20060315_010136.cif
_cod_data_source_block           jpn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1570.6(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4083833