Double Silyl Migration Converting ORe[N(SiMe~2~CH~2~PCy~2~)~2~] to NRe[O(SiMe~2~CH~2~PCy~2~)~2~] Substructures
Oleg V. Ozerov; Hélène F. Gerard; Lori A. Watson; John C. Huffman; Kenneth G. Caulton; Inorganic Chemistry 41 (2002) 5615–5625; doi:10.1021/ic020424p

data_5000300
_publ_section_title
;
 Double Silyl Migration Converting ORe[N(SiMe~2~CH~2~PCy~2~)~2~] to
 NRe[O(SiMe~2~CH~2~PCy~2~)~2~] Substructures
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5615
_journal_page_last               5625
_journal_paper_doi               10.1021/ic020424p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C36 H66 Br2 N O P2 Re Si2'
_chemical_formula_weight         993.06
_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'
_cell_angle_alpha                90
_cell_angle_beta                 107.4768
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5784(4)
_cell_length_b                   13.3305(4)
_cell_length_c                   22.5751(7)
_cell_measurement_reflns_used    9108
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.49
_cell_volume                     4184.7(2)
_diffrn_ambient_temperature      111(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  10.15 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            113819
_diffrn_reflns_theta_full        29.9992
_diffrn_reflns_theta_max         29.9992
_diffrn_reflns_theta_min         2.01464
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  614
_diffrn_standards_number         9109
_exptl_absorpt_coefficient_mu    4.9816
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .35
_refine_diff_density_max         1.69
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000000025(6)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   0.5278
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         9530
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.0139
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0210
_reflns_number_gt                9530
_reflns_number_total             12213
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36 H66 Br2 N1 O1 P2 Re1 Si2'
_cod_database_code               5000300