Functionalized O-Alkyldithiocarbonates: A New Class of Ligands Designed for Luminescent Heterometallic Materials
Radu F. Semeniuc; Thomas J. Reamer; Jonathan P. Blitz; Kraig A. Wheeler; Mark D. Smith; Inorganic Chemistry 49 (2010) 2624–2629; doi:10.1021/ic901551t

data_4315120
_publ_contact_author_address
;
Department of Chemistry
Eatern Illinois University
Charleston, Illinois 61920
USA
;
_publ_contact_author_email       rsemeniuc@eiu.edu
_publ_contact_author_name        'Radu F. Semeniuc'
_publ_contact_author_phone       '1 217 581 5422'
_publ_section_title
;
 Functionalized O-Alkyldithiocarbonates: A New Class of Ligands Designed
 for Luminescent Heterometallic Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2624
_journal_page_last               2629
_journal_paper_doi               10.1021/ic901551t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C20 H14 N3 O4 Re S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C20.5 H15 Cl N3 O4 Re S2'
_chemical_formula_weight         653.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                112.213(2)
_cell_angle_beta                 99.322(2)
_cell_angle_gamma                90.503(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4657(5)
_cell_length_b                   13.0464(11)
_cell_length_c                   14.5100(12)
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.343
_cell_measurement_theta_min      2.691
_cell_volume                     1114.89(16)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11493
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    5.790
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3425
_reflns_number_total             3939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901551t_si_003_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C20.50 H15 Cl N3 O4 Re S2'
_cod_database_code               4315120