Tris(rheniumfac-tricarbonyl) Polypyridine Functionalized Cyclotriguaiacylene Ligands with Rich and Varied Emission
Thorp-Greenwood, Flora L.; Pritchard, Victoria E.; Coogan, Michael P.; Hardie, Michaele J.; Organometallics 35 (2016) 1632–; doi:10.1021/acs.organomet.6b00099

data_4086531
_publ_section_title
;
 Tris(rheniumfac-tricarbonyl) Polypyridine Functionalized
 Cyclotriguaiacylene Ligands with Rich and Varied Emission
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1632
_journal_paper_doi               10.1021/acs.organomet.6b00099
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C101 H74 Br3 N9 O16 Re3 S'
_chemical_formula_weight         2500.08
_chemical_name_systematic
; 
tribromononacarbonyl(tris-(4-[2,?2',?6',?2"-?terpyridyl]?benzyl)?
cyclotriguaiacylene)trirhenhium(I) dimethylsulfoxide clathrate
;
_space_group_IT_number           150
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   31.4303(16)
_cell_length_b                   31.4303(16)
_cell_length_c                   9.5684(5)
_cell_measurement_reflns_used    6548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.6640
_cell_measurement_theta_min      4.2770
_cell_volume                     8185.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18704
_diffrn_reflns_theta_full        73.03
_diffrn_reflns_theta_max         73.03
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    5.559
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.2146
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2434
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.098(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         10294
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+12.3562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                7344
_reflns_number_total             10294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00099_si_004.cif
_cod_data_source_block           c:\users\chmmjh\desktop\try\retsqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_H-M      P321
_cod_database_code               4086531
_platon_squeeze_void_probe_radius 1.20