Stereoselective Ortho Borylation of Pyridylferrocenes
Chen, Jiawei; Lalancette, Roger A.; Jäkle, Frieder; Organometallics 32 (2013) 5843–; doi:10.1021/om400426g

data_4081511
_publ_section_title
;
 Stereoselective Ortho Borylation of Pyridylferrocenes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5843
_journal_paper_doi               10.1021/om400426g
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C23 H21 B Cl Fe N), C7 H8'
_chemical_formula_sum            'C53 H50 B2 Cl2 Fe2 N2'
_chemical_formula_weight         919.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 98.691(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.8325(3)
_cell_length_b                   8.9628(1)
_cell_length_c                   11.3912(2)
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.30
_cell_measurement_theta_min      3.93
_cell_volume                     2203.44(6)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10255
_diffrn_reflns_theta_full        67.70
_diffrn_reflns_theta_max         70.55
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.748
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             956.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.17
_refine_diff_density_rms         0.04
_refine_ls_abs_structure_details 'Flack (1983), 1207 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(3)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008b)'
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0149P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.059
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                3082
_reflns_number_total             3314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om400426g_si_002.cif
_cod_data_source_block           (pR)-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2203.44(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4081511