Probing the catalytic potential of chloro nitrosyl rhenium(i) complexes
Jiang, Yanfeng; Blacque, Olivier; Berke, Heinz; Dalton Transactions 40 (2011) 2578–; doi:10.1039/c0dt00842g

data_7014428
_publ_section_title
;
 Probing the catalytic potential of chloro nitrosyl rhenium(i)
 complexes
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2578
_journal_paper_doi               10.1039/c0dt00842g
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration und
_chemical_formula_moiety         'C38 H69 Cl2 N2 O P2 Re'
_chemical_formula_sum            'C38 H69 Cl2 N2 O P2 Re'
_chemical_formula_weight         889
_chemical_name_systematic
;
(Acetonitrile)(dichloro)(nitrosyl)bis(tricyclohexylphosphane)rhenium(I)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.074(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5051(1)
_cell_length_b                   16.2268(1)
_cell_length_c                   13.0872(1)
_cell_measurement_reflns_used    40511
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      37.56
_cell_measurement_theta_min      2.48
_cell_volume                     2010.63(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.32.4
;
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
refinment and analysis of single crystal X-ray diffraction data,
Version 1.80.00.
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
PLATON for Windows, Version 1.12.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
; Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63043
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.265
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis Software system, Oxford Diffraction Ltd.,
Version 1.171.32.4
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.35
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881: 7417 Friedel pairs'
_refine_ls_abs_structure_Flack   0.521(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         15310
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+4.7280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                13893
_reflns_number_total             15310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00842G.TXT
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7014428