Building of dithiocarbamate and dithiocarbimate ligands within a heterobimetallic core
Jing Li; Daniel Miguel; Dolores Morales; Víctor Riera; Angel Aguirre-Pérez; Santiago García-Granda; Dalton Trans.  (2003) 3264–3269; doi:10.1039/b304432g

data_7013105
_publ_section_title
;
 Building of dithiocarbamate and dithiocarbimate ligands within a
 heterobimetallic core
;
_journal_issue                   16
_journal_name_full               'Dalton Trans.'
_journal_page_first              3264
_journal_page_last               3269
_journal_paper_doi               10.1039/b304432g
_journal_year                    2003
_chemical_formula_moiety         'C19 H28 Mn N O6 P Re S3'
_chemical_formula_sum            'C19 H28 Mn N O6 P Re S3'
_chemical_formula_weight         734.71
_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                72.04(3)
_cell_angle_beta                 86.19(2)
_cell_angle_gamma                65.948(18)
_cell_formula_units_Z            2
_cell_length_a                   9.3336(16)
_cell_length_b                   10.872(2)
_cell_length_c                   15.337(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.88
_cell_measurement_theta_min      14.96
_cell_volume                     1348.8(6)
_computing_cell_refinement       'CRYSDA (Beurskens et al, 1992)'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'DATAR (local program)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w 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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5145
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        2.89
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.275
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   'empirical psi-scan'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4722
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+1.7822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                2668
_reflns_number_total             4722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304432g.txt
_cod_data_source_block           Compound_3a(mrdtc)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1348.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013105