Using sterics to promote reactivity in fac-Re(CO)(3) complexes of some 'non-innocent' NNN-pincer ligands.
Wanniarachchi, Sarath; Liddle, Brendan J.; Toussaint, John; Lindeman, Sergey V.; Bennett, Brian; Gardinier, James R.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8776–8787; doi:10.1039/c1dt10030k

data_7016292
_publ_section_title
;
 Using sterics to promote reactivity in fac-Re(CO)(3) complexes of some
 'non-innocent' NNN-pincer ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8776
_journal_page_last               8787
_journal_paper_doi               10.1039/c1dt10030k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C30 H33 N5 O3 Re, 2(C H2 Cl2), I'
_chemical_formula_sum            'C32 H37 Cl4 I N5 O3 Re'
_chemical_formula_weight         994.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.5426(18)
_cell_angle_beta                 85.7981(19)
_cell_angle_gamma                65.475(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9417(3)
_cell_length_b                   12.1830(2)
_cell_length_c                   15.7817(3)
_cell_measurement_reflns_used    38198
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.7208
_cell_measurement_theta_min      3.2954
_cell_volume                     1833.16(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
1 omega -14.00 98.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- 19.7635 77.0000 150.0000 112

2 omega -12.00 82.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- 19.7635 67.0000 -46.0000 94

3 omega -28.00 51.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- 19.7635 -67.0000 0.0000 79

4 omega 15.00 42.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- 19.7635 -37.0000 150.0000 27

5 omega 12.00 93.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- 19.7635 0.0000 150.0000 81

6 omega -7.00 96.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- 19.7635 37.0000 90.0000 103

7 omega -56.00 46.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- 19.7635 -37.0000 120.0000 102

8 omega -56.00 46.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- 19.7635 -37.0000 30.0000 102

9 omega -95.00 12.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- -19.9198 -67.0000 -133.0000 107

10 omega -54.00 59.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- -19.9198 77.0000 120.0000 113

11 omega -54.00 -29.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- -19.9198 77.0000 0.0000 25

12 omega -54.00 59.00 1.0000 19.9700
omega____ theta____ kappa____ phi______ frames
- -19.9198 77.0000 -90.0000 113
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0655779
_diffrn_orient_matrix_UB_12      0.028576
_diffrn_orient_matrix_UB_13      0.0146139
_diffrn_orient_matrix_UB_21      0.0269183
_diffrn_orient_matrix_UB_22      0.0143438
_diffrn_orient_matrix_UB_23      0.0328831
_diffrn_orient_matrix_UB_31      -0.0080773
_diffrn_orient_matrix_UB_32      0.058462
_diffrn_orient_matrix_UB_33      -0.0301181
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59279
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.79
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    4.487
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.3303
_exptl_crystal_size_mid          0.0662
_exptl_crystal_size_min          0.0392
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         12747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                11250
_reflns_number_total             12747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10030k.txt
_cod_data_source_block           gard10n_4iPr
_cod_original_cell_volume        1833.16(7)
_cod_database_code               7016292