Epoxidation, Cyclopropanation, and Electrophilic Addition Reactions at themetaPosition of Phenol andmeta-Cresol§
Zottig, Victor E.; Todd, Michael A.; Nichols-Nielander, Adam C.; Harrison, Daniel P.; Sabat, Michal; Myers, William H.; Harman, W. Dean; Organometallics 29 (2010) 4793–; doi:10.1021/om901017d

data_4067565
_publ_section_title
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 Epoxidation, Cyclopropanation, and Electrophilic Addition Reactions at
 themetaPosition of Phenol andmeta-Cresol&#x00A7;
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_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4793
_journal_paper_doi               10.1021/om901017d
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C20 H29 B N7 O2 P W'
_chemical_formula_weight         625.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.994(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.398(6)
_cell_length_b                   8.582(1)
_cell_length_c                   20.300(4)
_cell_measurement_reflns_used    6387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.386
_cell_measurement_theta_min      2.765
_cell_volume                     4875.0(15)
_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 0.920
_diffrn_measured_fraction_theta_max 0.920
_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     0.7103
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24086
_diffrn_reflns_theta_full        40.33
_diffrn_reflns_theta_max         40.33
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    4.836
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.800
_refine_diff_density_min         -2.728
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         14212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                11014
_reflns_number_total             14212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901017d_si_001.cif
_cod_data_source_block           C20H29BN7O2PW
_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 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4067565