A new class of highly solvatochromic dicyano rhenate(I) diimine complexes ‒ synthesis, photophysics and photocatalysis
Larry Tso-Lun Lo; Sze-Wing Lai; Shek-Man Yiu; Chi-Chiu Ko; Chem.Commun. 49 (2013) 2311–; doi:10.1039/c3cc39189b

data_7108967
_publ_section_title
;
 A new class of highly solvatochromic dicyano rhenate(I) diimine complexes
 -- synthesis, photophysics and photocatalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              2311
_journal_paper_doi               10.1039/c3cc39189b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C22 H24 N4 O2 Re, C16 H36 N'
_chemical_formula_sum            'C38 H60 N5 O2 Re'
_chemical_formula_weight         805.11
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-10-10
_audit_creation_method
;
Olex2 1.1
(compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.227(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2908(4)
_cell_length_b                   12.3356(3)
_cell_length_c                   21.2687(6)
_cell_measurement_reflns_used    8948
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.6718
_cell_measurement_theta_min      3.2745
_cell_volume                     3934.96(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
1 omega -32.00 -5.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 86.0000 -153.0000 27
2 omega -38.00 -4.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -87.0000 79.0000 34
3 omega -15.00 18.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 86.0000 -87.0000 33
4 omega -3.00 32.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 0.0000 -87.0000 79.0000 35
5 omega 35.00 110.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 77.0000 120.0000 75
6 omega 77.00 122.00 1.0000 24.0000
omega____ theta____ kappa____ phi______ frames
- 55.0000 125.0000 -180.0000 45
7 omega -83.00 6.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 50.0000 30.0000 89
8 omega -127.00 -65.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -50.0000 -90.0000 62
9 omega 41.00 68.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 0.0000 27
10 omega 38.00 71.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 90.0000 33
11 omega 46.00 74.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -60.0000 28
12 omega 44.00 72.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 30.0000 28
13 omega 46.00 72.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 -90.0000 26
14 omega 37.00 68.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -60.0000 31
15 omega 37.00 62.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -120.0000 25
16 omega 110.00 170.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 120.0000 60
17 omega 40.00 145.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -87.0000 -101.0000 105
18 omega 37.00 62.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 60.0000 25
19 omega 95.00 176.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 50.0000 30.0000 81
20 omega 41.00 71.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -25.0000 -90.0000 30
21 omega 42.00 81.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 -50.0000 60.0000 39
22 omega 85.00 157.00 1.0000 48.0000
omega____ theta____ kappa____ phi______ frames
- 110.0000 77.0000 60.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0197710000
_diffrn_orient_matrix_UB_12      0.0928149000
_diffrn_orient_matrix_UB_13      0.0492690000
_diffrn_orient_matrix_UB_21      -0.0517963000
_diffrn_orient_matrix_UB_22      -0.0605943000
_diffrn_orient_matrix_UB_23      0.0444999000
_diffrn_orient_matrix_UB_31      0.0863443000
_diffrn_orient_matrix_UB_32      -0.0574798000
_diffrn_orient_matrix_UB_33      0.0325590000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16058
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    6.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.449
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0524P)^2^+2.7431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                6575
_reflns_number_total             7017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc39189b.txt
_cod_data_source_block           100611a_larry
_cod_database_code               7108967
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13