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_4315119
_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         'C60 H40 N6 Ni O14 P2 Re2 S8, 1.8(C H2 Cl2)'
_chemical_formula_sum            'C61.8 H43.6 Cl3.6 N6 Ni O14 P2 Re2 S8'
_chemical_formula_weight         1971.63
_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                90.417(2)
_cell_angle_beta                 98.010(2)
_cell_angle_gamma                98.877(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6958(2)
_cell_length_b                   13.2303(3)
_cell_length_c                   16.6336(3)
_cell_measurement_reflns_used    8264
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.775
_cell_measurement_theta_min      2.684
_cell_volume                     1871.48(7)
_computing_cell_refinement       'SMART (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction
;
'SAINT (Bruker, 2002) and XPREP (Bruker, 2001)'  
;
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and amega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21760
_diffrn_reflns_theta_full        71.34
_diffrn_reflns_theta_max         71.34
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    10.688
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS v2.05(Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent lathe'
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.071
_refine_diff_density_max         2.108
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+11.8650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                5670
_reflns_number_total             6877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901551t_si_003_1.cif
_cod_data_source_block           2
_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        'C61.80 H43.60 Cl3.60 N6 Ni O14 P2 Re2 S8'
_cod_database_code               4315119