Rhodium Dithiocarbamate Compounds as Metalloligands: A Controlled Way for the Construction of Binuclear Complexes
Anabel Elduque; Cristina Finestra; José A. López; Fernando J. Lahoz; Francisco Merchán; Luis A. Oro; M. Teresa Pinillos; Inorganic Chemistry 37 (1998) 824–829; doi:10.1021/ic971053t

data_4322654
_publ_contact_author
;
   Fernando J. Lahoz
   Departamento de Qu\'imica Inorg\'anica
   Facultad de Ciencias
   Universidad de Zaragoza - C.S.I.C.
   50009 Zaragoza, Spain
;
_publ_contact_author_email       LAHOZ@POSTA.UNIZAR.ES
_publ_section_title
;
 Rhodium Dithiocarbamate Compounds as Metalloligands: A Controlled Way for
 the Construction of Binuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              824
_journal_page_last               829
_journal_paper_doi               10.1021/ic971053t
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C24 H32 N Rh2 S2 1+, B F4 1-'
_chemical_formula_structural
;
 ((C8 H12) Rh (C8 H8 N S2) Rh (C8 H12))+ BF4-
;
_chemical_formula_sum            'C24 H32 B F4 N Rh2 S2'
_chemical_formula_weight         691.26
_chemical_name_systematic
;
 mu!2$-(N-methyl-N-phenyl-dithiocarbamato-S,S')-bis((cyclooctadiene)-
 rhodium(i)) tetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.933(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.086(2)
_cell_length_b                   14.048(3)
_cell_length_c                   14.533(4)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    283.0(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10
_cell_volume                     2569.0(10)
_computing_cell_refinement       'DIF4 (Stoe)'
_computing_data_collection       'DIF4 (Stoe)'
_computing_data_reduction        'REDU4 (Stoe)'
_computing_molecular_graphics    'XP, SHELXTL v.5 (Siemens)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      283.0(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'Siemens-Stoe AED-2'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus Mo sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5016
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   'North, Phillips &Mathiews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+10.9881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                3205
_reflns_number_total             4527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic971053t_1.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+10.9881P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+10.9881P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom+difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4322654