[Re(NNPh)(NNHPh){2-S-C~5~H~3~N-3-Si(CH~3~)~3~}(PPh~3~)~2~]BPh~4~
Gernert, M. B.; Kooijman, H.; Hiller, W. P.; Dilworth, J. R.; Parrott, S. J.; Acta Crystallographica Section C 52 (1996) 545–548; doi:10.1107/S0108270195011851

data_2004616
_publ_section_title
;
 [Re(NNPh)(NNHPh){2-S-C~5~H~3~N-3-Si(CH~3~)~3~}(PPh~3~)~2~]BPh~4~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              545
_journal_page_last               548
_journal_paper_doi               10.1107/S0108270195011851
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C80 H73 B N5 P2 Re S Si'
_chemical_formula_weight         1423.53
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 105.510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.922(3)
_cell_length_b                   21.002(2)
_cell_length_c                   24.866(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     7005.8(18)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'CADSHEL (Kopf & R\"ubke, 1993)'
_computing_molecular_graphics    'SHELXTL-Plus (Siemens)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14006
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type
'empirical (DIFABS; Walker & Stuart, 1983; Walker 1993)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       prism
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .432
_refine_diff_density_min         -.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_hydrogen_treatment
'H atoms refined as riding model (SHELXL93 defaults)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         13691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0199P)^2^ + 2.9625P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0700
_refine_ls_wR_factor_obs         0.0584
_reflns_number_observed          8908
_reflns_number_total             13693
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1129.cif
_cod_data_source_block           rehi
_cod_original_cell_volume        7005.8(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004616