Tungsten(0) and Rhenium(I)η2-Pyrrole Complexes: Dearomatization of Pyrroles and Their Facile Isomerizations, Protonations, and Reductions
Myers, William H.; Welch, Kevin D.; Graham, Peter M.; Keller, Andrew; Sabat, Michal; Trindle, Carl O.; Harman, W. Dean; Organometallics 24 (2005) 5267–; doi:10.1021/om050393g

data_4075977
_publ_section_title
;
 Tungsten(0) and Rhenium(I)\h2-Pyrrole Complexes:&#x00A0; Dearomatization
 of Pyrroles and Their Facile Isomerizations, Protonations, and Reductions
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5267
_journal_paper_doi               10.1021/om050393g
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C26 H34 B N10 O Re'
_chemical_formula_weight         699.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.8670(10)
_cell_angle_beta                 78.3560(10)
_cell_angle_gamma                72.2810(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6754(5)
_cell_length_b                   10.7143(5)
_cell_length_c                   13.5012(7)
_cell_measurement_reflns_used    7079
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_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.374
_cell_volume                     1417.80(12)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker SMART APEX 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
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         28.29
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_exptl_absorpt_coefficient_mu    4.324
_exptl_absorpt_correction_T_max  0.812304
_exptl_absorpt_correction_T_min  0.617809
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            greenish
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.12
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                5555
_reflns_number_total             6305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050393gsi20050516_054658.cif
_cod_data_source_block           C26H34BN10ORe
_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 

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_sg_symbol_H-M      P-1
_cod_database_code               4075977