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_4086530
_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            'C70.5 H58.5 Br3 N7.5 O18 Re3'
_chemical_formula_weight         2097.08
_chemical_name_systematic
; 
tribromononacarbonyl{(tris(4-[4?-methyl-2,2?-bipyridyl]methyl)
cyclotriguaiacylene}trirhenium(I)nitromethane clathrate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            12
_cell_length_a                   29.1454(12)
_cell_length_b                   29.1454(12)
_cell_length_c                   42.570(3)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.9180
_cell_measurement_theta_min      4.3510
_cell_volume                     31317(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            16678
_diffrn_reflns_theta_full        58.99
_diffrn_reflns_theta_max         58.99
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    8.436
_exptl_absorpt_correction_T_max  0.3064
_exptl_absorpt_correction_T_min  0.1476
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         3.367
_refine_diff_density_min         -2.358
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.458
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.458
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2583
_reflns_number_gt                6101
_reflns_number_total             9929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00099_si_003.cif
_cod_data_source_block           c:\
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C141 H117 Br6 N15 O36 Re6'
_cod_original_formula_weight         4194.16
_cod_original_formula_units_Z            6
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4086530